Showing metabocard for (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene (MMDBc0029946)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:47:53 UTC
Update Date2024-04-30 19:43:29 UTC
Metabolite IDMMDBc0029946
Metabolite Identification
Common Name(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene
Description(1s)-hydroxy-(2s)-glutathionyl-1,2-dihydronaphthalene is a member of the chemical class known as Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92398d7e30>


  Mrv0541 08131209212D          

 35 36  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 11  3  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 13 21  1  1  0  0  0
 22  9  1  4  0  0  0
 22 19  2  0  0  0  0
 14 23  1  1  0  0  0
 23 16  2  0  0  0  0
 16 24  1  4  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 18 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 10  1  0  0  0  0
 15 31  1  1  0  0  0
 13 32  1  1  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 18 35  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f92398d7e30>

HMDB0060302
     RDKit          3D
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene
 56 57  0  0  0  0  0  0  0  0999 V2000
    7.0741   -1.1124   -0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739   -1.3295    0.8104 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7523   -1.2172    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.1731   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    0.2244   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -0.6594   -1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    1.0729   -0.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    1.0917   -0.6774 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1409   -0.1097   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    0.1023   -0.9093 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -1.3151   -0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7314   -1.2043    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -1.1550    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203   -1.2091    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3184   -1.1585    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4952   -1.2149    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4740   -1.3194   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -1.3689   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616   -1.3133   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -1.3671   -1.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8763   -2.5406   -2.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    2.2980   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    2.4053   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    3.1897    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    4.4032    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    5.4690   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    5.2735   -1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    6.7006    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -2.6756    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -3.0425    2.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030   -3.5112    0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   -1.5138   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -0.1268   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -0.5190    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -1.9807   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -1.4105    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648    0.3460   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    0.9468    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -1.6653   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    1.0469   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -1.0581   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.1627    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -2.2740   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -1.1539    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -1.0717    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541   -1.0758    2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4455   -1.1787    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4472   -1.3624   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748   -1.4514   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -0.5205   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -2.7150   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    3.0900   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    4.2613    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    4.7776    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    7.5485   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235   -4.3569    0.4161 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
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  2  0
 29 31  1  0
 20 11  1  0
 19 14  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  6
  9 41  1  0
  9 42  1  0
 11 43  1  1
 12 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  6
 21 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 31 56  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f92398d7e30>


  Mrv0541 08131209212D          

 35 36  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 11  3  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 13 21  1  1  0  0  0
 22  9  1  4  0  0  0
 22 19  2  0  0  0  0
 14 23  1  1  0  0  0
 23 16  2  0  0  0  0
 16 24  1  4  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 18 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 10  1  0  0  0  0
 15 31  1  1  0  0  0
 13 32  1  1  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 18 35  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029946

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CS[C@@]1([H])C=CC2=CC=CC=C2[C@]1([H])O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/t13-,14-,15-,18-/m0/s1

> <INCHI_KEY>
HBBDHJOSZGOTBV-XSWJXKHESA-N

> <FORMULA>
C20H25N3O7S

> <MOLECULAR_WEIGHT>
451.493

> <EXACT_MASS>
451.141320859

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.86786169379411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(1S,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-1.6553662749297318

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6310477474779166

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.95756558107397

> <JCHEM_PKA_STRONGEST_BASIC>
9.538572683439595

> <JCHEM_POLAR_SURFACE_AREA>
186.02999999999997

> <JCHEM_REFRACTIVITY>
114.10319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(1S,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f92398d7e30>

HMDB0060302
     RDKit          3D
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene
 56 57  0  0  0  0  0  0  0  0999 V2000
    7.0741   -1.1124   -0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739   -1.3295    0.8104 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7523   -1.2172    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.1731   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    0.2244   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -0.6594   -1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    1.0729   -0.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    1.0917   -0.6774 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1409   -0.1097   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    0.1023   -0.9093 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -1.3151   -0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7314   -1.2043    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -1.1550    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203   -1.2091    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3184   -1.1585    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4952   -1.2149    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4740   -1.3194   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -1.3689   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616   -1.3133   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -1.3671   -1.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8763   -2.5406   -2.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    2.2980   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    2.4053   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    3.1897    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    4.4032    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    5.4690   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    5.2735   -1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    6.7006    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -2.6756    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -3.0425    2.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030   -3.5112    0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   -1.5138   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -0.1268   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -0.5190    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -1.9807   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -1.4105    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648    0.3460   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    0.9468    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -1.6653   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    1.0469   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -1.0581   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.1627    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -2.2740   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -1.1539    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -1.0717    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541   -1.0758    2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4455   -1.1787    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4472   -1.3624   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748   -1.4514   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -0.5205   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -2.7150   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    3.0900   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    4.2613    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    4.7776    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    7.5485   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235   -4.3569    0.4161 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
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  2  0
 29 31  1  0
 20 11  1  0
 19 14  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  6
  9 41  1  0
  9 42  1  0
 11 43  1  1
 12 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  6
 21 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 31 56  1  0
M  END
Download

PDB for #<Metabolite:0x00007f92398d7e30>

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   32  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   11                                                       
CONECT    4    2   12                                                       
CONECT    5    7   11                                                       
CONECT    6    8   13                                                       
CONECT    7    5   15                                                       
CONECT    8    6   16                                                       
CONECT    9   17   22                                                       
CONECT   10   14   31                                                       
CONECT   11    3    5   12                                                  
CONECT   12    4   11   18                                                  
CONECT   13    6   20   21   32                                             
CONECT   14   10   19   23   33                                             
CONECT   15    7   18   31   34                                             
CONECT   16    8   23   24                                                  
CONECT   17    9   25   26                                                  
CONECT   18   12   15   27   35                                             
CONECT   19   14   22   28                                                  
CONECT   20   13   29   30                                                  
CONECT   21   13                                                            
CONECT   22    9   19                                                       
CONECT   23   14   16                                                       
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   20                                                            
CONECT   31   10   15                                                       
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   18                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END
Download

3D PDB for #<Metabolite:0x00007f92398d7e30>

COMPND    HMDB0060302
HETATM    1  N1  UNL     1       7.074  -1.112  -0.293  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.174  -1.330   0.810  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.752  -1.217   0.330  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.511   0.173  -0.250  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.117   0.224  -0.700  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.679  -0.659  -1.669  1.00  0.00           O  
HETATM    7  N2  UNL     1       2.290   1.073  -0.215  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.945   1.092  -0.677  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.141  -0.110  -0.221  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.527   0.102  -0.909  1.00  0.00           S  
HETATM   11  C7  UNL     1      -2.586  -1.315  -0.408  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.731  -1.204   1.036  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.847  -1.155   1.683  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.120  -1.209   0.981  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.318  -1.159   1.702  1.00  0.00           C  
HETATM   16  C12 UNL     1      -7.495  -1.215   1.021  1.00  0.00           C  
HETATM   17  C13 UNL     1      -7.474  -1.319  -0.347  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.300  -1.369  -1.053  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.062  -1.313  -0.386  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.826  -1.367  -1.188  1.00  0.00           C  
HETATM   21  O2  UNL     1      -3.876  -2.541  -2.007  1.00  0.00           O  
HETATM   22  C17 UNL     1       0.188   2.298  -0.272  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.133   2.405  -0.673  1.00  0.00           O  
HETATM   24  N3  UNL     1       0.788   3.190   0.433  1.00  0.00           N  
HETATM   25  C18 UNL     1       0.167   4.403   0.890  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.195   5.469  -0.142  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.712   5.274  -1.255  1.00  0.00           O  
HETATM   28  O5  UNL     1      -0.368   6.701   0.150  1.00  0.00           O  
HETATM   29  C20 UNL     1       6.355  -2.676   1.399  1.00  0.00           C  
HETATM   30  O6  UNL     1       5.660  -3.042   2.364  1.00  0.00           O  
HETATM   31  O7  UNL     1       7.303  -3.511   0.859  1.00  0.00           O  
HETATM   32  H1  UNL     1       6.740  -1.514  -1.176  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.396  -0.127  -0.365  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.335  -0.519   1.550  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.613  -1.981  -0.465  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.022  -1.411   1.122  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.165   0.346  -1.129  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.742   0.947   0.485  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.854  -1.665  -1.605  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.931   1.047  -1.806  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.611  -1.058  -0.566  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.113  -0.163   0.895  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.994  -2.274  -0.671  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.820  -1.154   1.684  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.895  -1.072   2.775  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.254  -1.076   2.784  1.00  0.00           H  
HETATM   47  H16 UNL     1      -8.445  -1.179   1.542  1.00  0.00           H  
HETATM   48  H17 UNL     1      -8.447  -1.362  -0.862  1.00  0.00           H  
HETATM   49  H18 UNL     1      -6.275  -1.451  -2.134  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.839  -0.520  -1.956  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.948  -2.715  -2.359  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.775   3.090  -0.326  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.898   4.261   1.171  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.744   4.778   1.762  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.086   7.549  -0.340  1.00  0.00           H  
HETATM   56  H25 UNL     1       7.024  -4.357   0.416  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3   29   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6    7    7
CONECT    6   39
CONECT    7    8
CONECT    8    9   22   40
CONECT    9   10   41   42
CONECT   10   11
CONECT   11   12   20   43
CONECT   12   13   13   44
CONECT   13   14   45
CONECT   14   15   15   19
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   17   18   48
CONECT   18   19   19   49
CONECT   19   20
CONECT   20   21   50
CONECT   21   51
CONECT   22   23   24   24
CONECT   23   52
CONECT   24   25
CONECT   25   26   53   54
CONECT   26   27   27   28
CONECT   28   55
CONECT   29   30   30   31
CONECT   31   56
END
Download

SMILES for #<Metabolite:0x00007f92398d7e30>

[H][C@](N)(CCC(O)=N[C@@]([H])(CS[C@@]1([H])C=CC2=CC=CC=C2[C@]1([H])O)C(O)=NCC(O)=O)C(O)=O
Download

INCHI for #<Metabolite:0x00007f92398d7e30>

InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/t13-,14-,15-,18-/m0/s1
Download
SynonymsNot Available
Molecular FormulaC20H25N3O7S
Average Mass451.493
Monoisotopic Mass451.141320859
IUPAC Name(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(1S,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional Name(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(1S,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCC(O)=N[C@@]([H])(CS[C@@]1([H])C=CC2=CC=CC=C2[C@]1([H])O)C(O)=NCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/t13-,14-,15-,18-/m0/s1
InChI KeyHBBDHJOSZGOTBV-XSWJXKHESA-N