MiMeDB: Showing metabocard for UDP-3-O-(3-Hydroxytetradecanoyl)-D-glucosamine (MMDBc0031638)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:42:26 UTC

Update Date

2022-08-31 18:22:44 UTC

Metabolite ID

MMDBc0031638

Metabolite Identification

Common Name

UDP-3-O-(3-Hydroxytetradecanoyl)-D-glucosamine

Description

UDP-3-o-(3-hydroxytetradecanoyl)-D-glucosamine is a member of the chemical class known as Pyrimidine Nucleotide Sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07301213422D          

 62 64  0  0  0  0            999 V2000
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4308   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6103   -7.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9157   -7.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2348   -8.6580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0418   -8.8295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4543   -8.1150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7597   -8.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5802   -8.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2748   -8.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7362   -7.7701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6217   -9.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3774   -9.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4242   -9.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5927   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4177   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1637   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9023   -7.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -7.4250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204   -6.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6521   -8.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9025   -8.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4100   -8.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362   -5.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5226   -9.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362   -8.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9036   -8.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  1  0  0  0
 19 16  1  1  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 22  1  0  0  0  0
 22 30  1  6  0  0  0
 31 20  2  0  0  0  0
 31 29  1  0  0  0  0
 32 13  1  0  0  0  0
 27 32  1  1  0  0  0
 32 29  1  0  0  0  0
 33 15  1  0  0  0  0
 17 34  1  6  0  0  0
 35 20  1  0  0  0  0
 36 21  2  0  0  0  0
 23 37  1  6  0  0  0
 24 38  1  6  0  0  0
 25 39  1  6  0  0  0
 40 29  2  0  0  0  0
 45 16  1  0  0  0  0
 46 19  1  0  0  0  0
 46 27  1  0  0  0  0
 47 18  1  0  0  0  0
 47 28  1  0  0  0  0
 48 21  1  0  0  0  0
 26 48  1  1  0  0  0
 28 49  1  6  0  0  0
 51 41  1  0  0  0  0
 51 42  2  0  0  0  0
 51 45  1  0  0  0  0
 51 50  1  0  0  0  0
 52 43  1  0  0  0  0
 52 44  2  0  0  0  0
 52 49  1  0  0  0  0
 52 50  1  0  0  0  0
 17 53  1  6  0  0  0
 18 54  1  6  0  0  0
 19 55  1  6  0  0  0
 22 56  1  1  0  0  0
 23 57  1  1  0  0  0
 24 58  1  1  0  0  0
 25 59  1  1  0  0  0
 26 60  1  6  0  0  0
 27 61  1  6  0  0  0
 28 62  1  1  0  0  0
M  CHG  1  35  -1
M  END

HMDB0304525
     RDKit          3D
UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine
102104  0  0  0  0  0  0  0  0999 V2000
  -10.8019    4.4911    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4640    3.0234    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3799    2.4743    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1237    1.0218    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7235    0.8157   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4179   -0.6441   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5829   -1.5088    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2831   -2.9474    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470   -3.0848   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -2.5955    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -2.7641    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -2.0000   -1.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3990   -0.6383   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -2.1433   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -1.6141   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -1.0434    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.7253   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -1.2275    0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2953   -2.3779    0.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5570   -3.3160    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -1.7692    1.9410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9980   -2.8699    2.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -3.4416    1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.8369    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.5302    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6318    0.6065   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3253   -1.3399 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1247    1.6424   -2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.7851   -2.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -0.2780   -0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    0.8896    0.2206 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9036    0.5094    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    2.3625    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    0.9866   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9072    1.0355   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    1.1228   -1.8555 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9350    2.2504   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    2.0601   -1.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6512    2.5678    0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8193    2.2840    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1763    2.7699    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2897    3.5933    2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5960    4.1230    3.9496 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.1234    3.8686    2.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    3.3749    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    3.7046    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    0.5892   -1.2515 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0371    0.3835   -2.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611    0.0031   -1.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0799   -1.1611   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.2377   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0713    1.1422   -0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6082    4.5722    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9141    5.0844    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1574    4.8857    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5027    2.4246    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4064    2.9583    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4540    2.5683    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2982    3.0538   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3144    0.4862    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8138    0.6247   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5442    1.4411   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0053    1.1696    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3586   -0.6489   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1010   -0.9595   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6565   -1.3993    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309   -1.1216    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3527   -3.5643    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9328   -3.3606   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6649   -4.1802   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173   -2.5556   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9787   -1.5022    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823   -3.1632    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7783   -2.5308    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -3.8653   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747   -2.2479   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -0.0628   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -3.2537   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -1.6453   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.7403    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -2.8668    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -3.9503    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -1.2876    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -3.6858    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -2.4669    3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -3.2340    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.3378   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -1.3483   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    3.1258    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    0.0660   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3670    1.8458   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5734    1.0230   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8472    2.6532   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5010    1.6430    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1265    2.5236    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2152    0.1828   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.2288   -3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202   -0.1156   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3129   -1.1810   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -0.3800   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.2646    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    1.3492   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
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 45 46  2  0
 38 47  1  0
 47 48  1  0
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 49 50  1  0
 25 51  1  0
 51 52  1  0
 51 18  1  0
 49 36  1  0
 45 39  1  0
  1 53  1  0
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  2 56  1  0
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  3 59  1  0
  4 60  1  0
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  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
  9 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  6
 13 77  1  0
 14 78  1  0
 14 79  1  0
 18 80  1  1
 19 81  1  6
 20 82  1  0
 21 83  1  1
 22 84  1  0
 22 85  1  0
 23 86  1  0
 25 87  1  6
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  6
 38 93  1  6
 40 94  1  0
 41 95  1  0
 47 96  1  1
 48 97  1  0
 49 98  1  1
 50 99  1  0
 51100  1  6
 52101  1  0
 52102  1  0
M  CHG  1  43  -1
M  END


  Mrv0541 07301213422D          

 62 64  0  0  0  0            999 V2000
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4308   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6103   -7.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.1473   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7597   -8.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5802   -8.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2748   -8.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7362   -7.7701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3774   -9.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4242   -9.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5927   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4177   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1637   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9023   -7.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -7.4250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204   -6.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6521   -8.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9025   -8.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4100   -8.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362   -5.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5226   -9.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362   -8.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9036   -8.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  1  0  0  0
 19 16  1  1  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 22  1  0  0  0  0
 22 30  1  6  0  0  0
 31 20  2  0  0  0  0
 31 29  1  0  0  0  0
 32 13  1  0  0  0  0
 27 32  1  1  0  0  0
 32 29  1  0  0  0  0
 33 15  1  0  0  0  0
 17 34  1  6  0  0  0
 35 20  1  0  0  0  0
 36 21  2  0  0  0  0
 23 37  1  6  0  0  0
 24 38  1  6  0  0  0
 25 39  1  6  0  0  0
 40 29  2  0  0  0  0
 45 16  1  0  0  0  0
 46 19  1  0  0  0  0
 46 27  1  0  0  0  0
 47 18  1  0  0  0  0
 47 28  1  0  0  0  0
 48 21  1  0  0  0  0
 26 48  1  1  0  0  0
 28 49  1  6  0  0  0
 51 41  1  0  0  0  0
 51 42  2  0  0  0  0
 51 45  1  0  0  0  0
 51 50  1  0  0  0  0
 52 43  1  0  0  0  0
 52 44  2  0  0  0  0
 52 49  1  0  0  0  0
 52 50  1  0  0  0  0
 17 53  1  6  0  0  0
 18 54  1  6  0  0  0
 19 55  1  6  0  0  0
 22 56  1  1  0  0  0
 23 57  1  1  0  0  0
 24 58  1  1  0  0  0
 25 59  1  1  0  0  0
 26 60  1  6  0  0  0
 27 61  1  6  0  0  0
 28 62  1  1  0  0  0
M  CHG  1  35  -1
M  END
> <DATABASE_ID>
MMDBc0031638

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@]1([H])[C@@]([H])(N)[C@@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC([O-])=NC3=O)[C@]([H])(O)[C@]2([H])O)O[C@]([H])(CO)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1

> <INCHI_KEY>
ZFPNNOXCEDQJQS-SSVOXRMNSA-M

> <FORMULA>
C29H50N3O18P2

> <MOLECULAR_WEIGHT>
790.6641

> <EXACT_MASS>
790.256459835

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
75.93970468831516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-1.1386886310025335

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.148549807075473

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7198793192257793

> <JCHEM_PKA_STRONGEST_BASIC>
8.466845397719524

> <JCHEM_POLAR_SURFACE_AREA>
329.95000000000005

> <JCHEM_REFRACTIVITY>
184.89020000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304525
     RDKit          3D
UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine
102104  0  0  0  0  0  0  0  0999 V2000
  -10.8019    4.4911    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4640    3.0234    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3799    2.4743    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1237    1.0218    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7235    0.8157   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4179   -0.6441   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5829   -1.5088    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2831   -2.9474    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470   -3.0848   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -2.5955    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -2.7641    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -2.0000   -1.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3990   -0.6383   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -2.1433   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -1.6141   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -1.0434    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.7253   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -1.2275    0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2953   -2.3779    0.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5570   -3.3160    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -1.7692    1.9410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9980   -2.8699    2.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -3.4416    1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.8369    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.5302    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6318    0.6065   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3253   -1.3399 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1247    1.6424   -2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.7851   -2.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -0.2780   -0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    0.8896    0.2206 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9036    0.5094    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    2.3625    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    0.9866   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9072    1.0355   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    1.1228   -1.8555 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9350    2.2504   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    2.0601   -1.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6512    2.5678    0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8193    2.2840    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1763    2.7699    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2897    3.5933    2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5960    4.1230    3.9496 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.1234    3.8686    2.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    3.3749    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    3.7046    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    0.5892   -1.2515 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0371    0.3835   -2.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611    0.0031   -1.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0799   -1.1611   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.2377   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0713    1.1422   -0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6082    4.5722    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9141    5.0844    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1574    4.8857    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5027    2.4246    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4064    2.9583    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4540    2.5683    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2982    3.0538   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3144    0.4862    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8138    0.6247   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5442    1.4411   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0053    1.1696    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3586   -0.6489   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1010   -0.9595   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6565   -1.3993    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309   -1.1216    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3527   -3.5643    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9328   -3.3606   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6649   -4.1802   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173   -2.5556   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9787   -1.5022    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823   -3.1632    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7783   -2.5308    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -3.8653   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747   -2.2479   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -0.0628   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -3.2537   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -1.6453   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.7403    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -2.8668    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -3.9503    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -1.2876    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -3.6858    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -2.4669    3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -3.2340    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.3378   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -1.3483   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    3.1258    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    0.0660   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3670    1.8458   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5734    1.0230   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8472    2.6532   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5010    1.6430    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1265    2.5236    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2152    0.1828   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.2288   -3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202   -0.1156   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3129   -1.1810   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -0.3800   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.2646    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    1.3492   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 38 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 25 51  1  0
 51 52  1  0
 51 18  1  0
 49 36  1  0
 45 39  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
  9 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  6
 13 77  1  0
 14 78  1  0
 14 79  1  0
 18 80  1  1
 19 81  1  6
 20 82  1  0
 21 83  1  1
 22 84  1  0
 22 85  1  0
 23 86  1  0
 25 87  1  6
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  6
 38 93  1  6
 40 94  1  0
 41 95  1  0
 47 96  1  1
 48 97  1  0
 49 98  1  1
 50 99  1  0
 51100  1  6
 52101  1  0
 52102  1  0
M  CHG  1  43  -1
M  END

HEADER    PROTEIN                                 30-JUL-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   52  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   17                                                       
CONECT   12   13   20                                                       
CONECT   13   12   32                                                       
CONECT   14   17   21                                                       
CONECT   15   18   33                                                       
CONECT   16   19   45                                                       
CONECT   17   11   14   34   53                                             
CONECT   18   15   24   47   54                                             
CONECT   19   16   23   46   55                                             
CONECT   20   12   31   35                                                  
CONECT   21   14   36   48                                                  
CONECT   22   26   28   30   56                                             
CONECT   23   19   25   37   57                                             
CONECT   24   18   26   38   58                                             
CONECT   25   23   27   39   59                                             
CONECT   26   22   24   48   60                                             
CONECT   27   25   32   46   61                                             
CONECT   28   22   47   49   62                                             
CONECT   29   31   32   40                                                  
CONECT   30   22                                                            
CONECT   31   20   29                                                       
CONECT   32   13   27   29                                                  
CONECT   33   15                                                            
CONECT   34   17                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   29                                                            
CONECT   41   51                                                            
CONECT   42   51                                                            
CONECT   43   52                                                            
CONECT   44   52                                                            
CONECT   45   16   51                                                       
CONECT   46   19   27                                                       
CONECT   47   18   28                                                       
CONECT   48   21   26                                                       
CONECT   49   28   52                                                       
CONECT   50   51   52                                                       
CONECT   51   41   42   45   50                                             
CONECT   52   43   44   49   50                                             
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

COMPND    HMDB0304525
HETATM    1  C1  UNL     1     -10.802   4.491   1.582  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.464   3.023   1.339  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.380   2.474   0.283  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.124   1.022   0.009  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.724   0.816  -0.478  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.418  -0.644  -0.801  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.583  -1.509   0.415  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.283  -2.947   0.122  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.847  -3.085  -0.370  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.869  -2.595   0.649  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.452  -2.764   0.146  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.165  -2.000  -1.108  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.399  -0.638  -0.791  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.739  -2.143  -1.570  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.810  -1.614  -0.554  1.00  0.00           C  
HETATM   16  O2  UNL     1      -3.204  -1.043   0.477  1.00  0.00           O  
HETATM   17  O3  UNL     1      -1.423  -1.725  -0.695  1.00  0.00           O  
HETATM   18  C15 UNL     1      -0.532  -1.228   0.262  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.295  -2.378   0.854  1.00  0.00           C  
HETATM   20  O4  UNL     1      -0.557  -3.316   1.451  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.147  -1.769   1.941  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.998  -2.870   2.585  1.00  0.00           C  
HETATM   23  O5  UNL     1       2.820  -3.442   1.617  1.00  0.00           O  
HETATM   24  O6  UNL     1       2.003  -0.837   1.427  1.00  0.00           O  
HETATM   25  C19 UNL     1       1.867  -0.530   0.102  1.00  0.00           C  
HETATM   26  O7  UNL     1       2.632   0.606  -0.165  1.00  0.00           O  
HETATM   27  P1  UNL     1       3.811   0.325  -1.340  1.00  0.00           P  
HETATM   28  O8  UNL     1       4.125   1.642  -2.008  1.00  0.00           O  
HETATM   29  O9  UNL     1       3.216  -0.785  -2.474  1.00  0.00           O  
HETATM   30  O10 UNL     1       5.241  -0.278  -0.684  1.00  0.00           O  
HETATM   31  P2  UNL     1       6.059   0.890   0.221  1.00  0.00           P  
HETATM   32  O11 UNL     1       5.904   0.509   1.684  1.00  0.00           O  
HETATM   33  O12 UNL     1       5.256   2.363   0.011  1.00  0.00           O  
HETATM   34  O13 UNL     1       7.677   0.987  -0.171  1.00  0.00           O  
HETATM   35  C20 UNL     1       7.907   1.035  -1.534  1.00  0.00           C  
HETATM   36  C21 UNL     1       9.385   1.123  -1.855  1.00  0.00           C  
HETATM   37  O14 UNL     1       9.935   2.250  -1.302  1.00  0.00           O  
HETATM   38  C22 UNL     1      11.276   2.060  -1.094  1.00  0.00           C  
HETATM   39  N1  UNL     1      11.651   2.568   0.195  1.00  0.00           N  
HETATM   40  C23 UNL     1      12.819   2.284   0.791  1.00  0.00           C  
HETATM   41  C24 UNL     1      13.176   2.770   2.023  1.00  0.00           C  
HETATM   42  C25 UNL     1      12.290   3.593   2.685  1.00  0.00           C  
HETATM   43  O15 UNL     1      12.596   4.123   3.950  1.00  0.00           O1-
HETATM   44  N2  UNL     1      11.123   3.869   2.076  1.00  0.00           N  
HETATM   45  C26 UNL     1      10.803   3.375   0.865  1.00  0.00           C  
HETATM   46  O16 UNL     1       9.682   3.705   0.397  1.00  0.00           O  
HETATM   47  C27 UNL     1      11.576   0.589  -1.251  1.00  0.00           C  
HETATM   48  O17 UNL     1      12.037   0.383  -2.541  1.00  0.00           O  
HETATM   49  C28 UNL     1      10.161   0.003  -1.193  1.00  0.00           C  
HETATM   50  O18 UNL     1      10.080  -1.161  -1.949  1.00  0.00           O  
HETATM   51  C29 UNL     1       0.453  -0.238  -0.319  1.00  0.00           C  
HETATM   52  N3  UNL     1       0.071   1.142  -0.093  1.00  0.00           N  
HETATM   53  H1  UNL     1     -11.608   4.572   2.319  1.00  0.00           H  
HETATM   54  H2  UNL     1      -9.914   5.084   1.870  1.00  0.00           H  
HETATM   55  H3  UNL     1     -11.157   4.886   0.615  1.00  0.00           H  
HETATM   56  H4  UNL     1     -10.503   2.425   2.264  1.00  0.00           H  
HETATM   57  H5  UNL     1      -9.406   2.958   0.961  1.00  0.00           H  
HETATM   58  H6  UNL     1     -12.454   2.568   0.576  1.00  0.00           H  
HETATM   59  H7  UNL     1     -11.298   3.054  -0.675  1.00  0.00           H  
HETATM   60  H8  UNL     1     -11.314   0.486   0.969  1.00  0.00           H  
HETATM   61  H9  UNL     1     -11.814   0.625  -0.781  1.00  0.00           H  
HETATM   62  H10 UNL     1      -9.544   1.441  -1.366  1.00  0.00           H  
HETATM   63  H11 UNL     1      -9.005   1.170   0.312  1.00  0.00           H  
HETATM   64  H12 UNL     1      -8.359  -0.649  -1.175  1.00  0.00           H  
HETATM   65  H13 UNL     1     -10.101  -0.960  -1.619  1.00  0.00           H  
HETATM   66  H14 UNL     1     -10.656  -1.399   0.736  1.00  0.00           H  
HETATM   67  H15 UNL     1      -8.931  -1.122   1.215  1.00  0.00           H  
HETATM   68  H16 UNL     1      -9.353  -3.564   1.052  1.00  0.00           H  
HETATM   69  H17 UNL     1      -9.933  -3.361  -0.650  1.00  0.00           H  
HETATM   70  H18 UNL     1      -7.665  -4.180  -0.531  1.00  0.00           H  
HETATM   71  H19 UNL     1      -7.717  -2.556  -1.317  1.00  0.00           H  
HETATM   72  H20 UNL     1      -6.979  -1.502   0.859  1.00  0.00           H  
HETATM   73  H21 UNL     1      -6.982  -3.163   1.597  1.00  0.00           H  
HETATM   74  H22 UNL     1      -4.778  -2.531   0.992  1.00  0.00           H  
HETATM   75  H23 UNL     1      -5.329  -3.865  -0.059  1.00  0.00           H  
HETATM   76  H24 UNL     1      -5.875  -2.248  -1.917  1.00  0.00           H  
HETATM   77  H25 UNL     1      -4.665  -0.063  -1.069  1.00  0.00           H  
HETATM   78  H26 UNL     1      -3.581  -3.254  -1.722  1.00  0.00           H  
HETATM   79  H27 UNL     1      -3.606  -1.645  -2.559  1.00  0.00           H  
HETATM   80  H28 UNL     1      -1.015  -0.740   1.132  1.00  0.00           H  
HETATM   81  H29 UNL     1       0.905  -2.867   0.071  1.00  0.00           H  
HETATM   82  H30 UNL     1      -0.907  -3.950   0.777  1.00  0.00           H  
HETATM   83  H31 UNL     1       0.500  -1.288   2.684  1.00  0.00           H  
HETATM   84  H32 UNL     1       1.346  -3.686   2.986  1.00  0.00           H  
HETATM   85  H33 UNL     1       2.596  -2.467   3.417  1.00  0.00           H  
HETATM   86  H34 UNL     1       3.769  -3.234   1.825  1.00  0.00           H  
HETATM   87  H35 UNL     1       2.276  -1.338  -0.574  1.00  0.00           H  
HETATM   88  H36 UNL     1       3.963  -1.348  -2.792  1.00  0.00           H  
HETATM   89  H37 UNL     1       5.877   3.126   0.175  1.00  0.00           H  
HETATM   90  H38 UNL     1       7.549   0.066  -1.960  1.00  0.00           H  
HETATM   91  H39 UNL     1       7.367   1.846  -2.051  1.00  0.00           H  
HETATM   92  H40 UNL     1       9.573   1.023  -2.944  1.00  0.00           H  
HETATM   93  H41 UNL     1      11.847   2.653  -1.864  1.00  0.00           H  
HETATM   94  H42 UNL     1      13.501   1.643   0.267  1.00  0.00           H  
HETATM   95  H43 UNL     1      14.127   2.524   2.479  1.00  0.00           H  
HETATM   96  H44 UNL     1      12.215   0.183  -0.467  1.00  0.00           H  
HETATM   97  H45 UNL     1      12.129   1.229  -3.050  1.00  0.00           H  
HETATM   98  H46 UNL     1       9.820  -0.116  -0.158  1.00  0.00           H  
HETATM   99  H47 UNL     1       9.313  -1.181  -2.553  1.00  0.00           H  
HETATM  100  H48 UNL     1       0.416  -0.380  -1.438  1.00  0.00           H  
HETATM  101  H49 UNL     1      -0.121   1.265   0.921  1.00  0.00           H  
HETATM  102  H50 UNL     1      -0.816   1.349  -0.601  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   14   76
CONECT   13   77
CONECT   14   15   78   79
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   51   80
CONECT   19   20   21   81
CONECT   20   82
CONECT   21   22   24   83
CONECT   22   23   84   85
CONECT   23   86
CONECT   24   25
CONECT   25   26   51   87
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   88
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   89
CONECT   34   35
CONECT   35   36   90   91
CONECT   36   37   49   92
CONECT   37   38
CONECT   38   39   47   93
CONECT   39   40   45
CONECT   40   41   41   94
CONECT   41   42   95
CONECT   42   43   44   44
CONECT   44   45
CONECT   45   46   46
CONECT   47   48   49   96
CONECT   48   97
CONECT   49   50   98
CONECT   50   99
CONECT   51   52  100
CONECT   52  101  102
END

HMDB0304525
     RDKit          3D
UDP-3-O-(3-hydroxymyristoyl)-alpha-D-glucosamine
102104  0  0  0  0  0  0  0  0999 V2000
  -10.8019    4.4911    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4640    3.0234    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3799    2.4743    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1237    1.0218    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7235    0.8157   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4179   -0.6441   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5829   -1.5088    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2831   -2.9474    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470   -3.0848   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -2.5955    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -2.7641    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -2.0000   -1.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3990   -0.6383   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -2.1433   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -1.6141   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -1.0434    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.7253   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -1.2275    0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2953   -2.3779    0.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5570   -3.3160    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -1.7692    1.9410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9980   -2.8699    2.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -3.4416    1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.8369    1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.5302    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6318    0.6065   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3253   -1.3399 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1247    1.6424   -2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.7851   -2.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -0.2780   -0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    0.8896    0.2206 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9036    0.5094    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    2.3625    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    0.9866   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9072    1.0355   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    1.1228   -1.8555 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9350    2.2504   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    2.0601   -1.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6512    2.5678    0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8193    2.2840    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1763    2.7699    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2897    3.5933    2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5960    4.1230    3.9496 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.1234    3.8686    2.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    3.3749    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    3.7046    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    0.5892   -1.2515 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0371    0.3835   -2.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611    0.0031   -1.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0799   -1.1611   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.2377   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0713    1.1422   -0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6082    4.5722    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9141    5.0844    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1574    4.8857    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5027    2.4246    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4064    2.9583    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4540    2.5683    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2982    3.0538   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3144    0.4862    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8138    0.6247   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5442    1.4411   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0053    1.1696    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3586   -0.6489   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1010   -0.9595   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6565   -1.3993    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309   -1.1216    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3527   -3.5643    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9328   -3.3606   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6649   -4.1802   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173   -2.5556   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9787   -1.5022    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823   -3.1632    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7783   -2.5308    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -3.8653   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747   -2.2479   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -0.0628   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -3.2537   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -1.6453   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.7403    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -2.8668    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -3.9503    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -1.2876    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -3.6858    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -2.4669    3.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -3.2340    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.3378   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -1.3483   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    3.1258    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    0.0660   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3670    1.8458   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5734    1.0230   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8472    2.6532   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5010    1.6430    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1265    2.5236    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2152    0.1828   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.2288   -3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202   -0.1156   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3129   -1.1810   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -0.3800   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.2646    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    1.3492   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
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 31 32  2  0
 31 33  1  0
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 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
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 44 45  1  0
 45 46  2  0
 38 47  1  0
 47 48  1  0
 47 49  1  0
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 25 51  1  0
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 51 18  1  0
 49 36  1  0
 45 39  1  0
  1 53  1  0
  1 54  1  0
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 12 76  1  6
 13 77  1  0
 14 78  1  0
 14 79  1  0
 18 80  1  1
 19 81  1  6
 20 82  1  0
 21 83  1  1
 22 84  1  0
 22 85  1  0
 23 86  1  0
 25 87  1  6
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  6
 38 93  1  6
 40 94  1  0
 41 95  1  0
 47 96  1  1
 48 97  1  0
 49 98  1  1
 50 99  1  0
 51100  1  6
 52101  1  0
 52102  1  0
M  CHG  1  43  -1
M  END

Synonyms

Value	Source
UDP-3-O-[(3R)-3-Hydroxytetradecanoyl]-alpha-D-glucosamine	ChEBI
UDP-3-O-[(3R)-3-Hydroxytetradecanoyl]-a-D-glucosamine	Generator
UDP-3-O-[(3R)-3-Hydroxytetradecanoyl]-α-D-glucosamine	Generator

Molecular Formula

C₂₉H₅₀N₃O₁₈P₂

Average Mass

790.6641

Monoisotopic Mass

790.256459835

IUPAC Name

1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-olate

Traditional Name

1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@]1([H])[C@@]([H])(N)[C@@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC([O-])=NC3=O)[C@]([H])(O)[C@]2([H])O)O[C@]([H])(CO)[C@@]1([H])O

InChI Identifier

InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1

InChI Key

ZFPNNOXCEDQJQS-SSVOXRMNSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside diphosphate
Saccharolipid
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Beta-hydroxy acid
Fatty acid ester
Pyrimidone
Amino saccharide
Hydropyrimidine
Hydroxy acid
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Fatty acyl
Pyrimidine
Alkyl phosphate
Tetrahydrofuran
Vinylogous amide
Heteroaromatic compound
Urea
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Lactam
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Amine
Alcohol
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Primary alcohol
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-) (CHEBI:71573 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	8.66 g/L	ALOGPS
logP	0.5	ALOGPS
logP	-1.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	8.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	329.95 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	184.89 m³·mol⁻¹	ChemAxon
Polarizability	75.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018376	UDP-3-O-(3-Hydroxymyristoyl)-N-acetylglucosamine	Acetic acid	UDP-3-O-acyl-N-acetylglucosamine deacetylase	Deacetylation	PathBank	31602464
MMDBr0018377	UDP-3-O-(3-Hydroxytetradecanoyl)-D-glucosamine	UDP-2-N,3-O-bis[(3R)-3-hydroxytetradecanoyl]-Œ±-D-glucosamine	UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase	Acylation	PathBank	31602464
MMDBr0024580	UDP-3-O-(3-Hydroxytetradecanoyl)-D-glucosamine	UDP-2,3-Bis(3-hydroxytetradecanoyl)glucosamine	UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase	Acylation	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0304525

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031238

KNApSAcK ID

Not Available

Chemspider ID

28533665

KEGG Compound ID

Not Available

BioCyc ID

UDP-OHMYR-GLUCOSAMINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

71573

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for UDP-3-O-(3-Hydroxytetradecanoyl)-D-glucosamine (MMDBc0031638)

MOL for #<Metabolite:0x00007f9230b4a1d0>

3D MOL for #<Metabolite:0x00007f9230b4a1d0>

3D SDF for #<Metabolite:0x00007f9230b4a1d0>

3D-SDF for #<Metabolite:0x00007f9230b4a1d0>

PDB for #<Metabolite:0x00007f9230b4a1d0>

3D PDB for #<Metabolite:0x00007f9230b4a1d0>

SMILES for #<Metabolite:0x00007f9230b4a1d0>

INCHI for #<Metabolite:0x00007f9230b4a1d0>

Structure for #<Metabolite:0x00007f9230b4a1d0>

3D Structure for #<Metabolite:0x00007f9230b4a1d0>