MiMeDB: Showing metabocard for UDP-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala) (MMDBc0031771)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:48:41 UTC

Update Date

2022-08-31 18:24:31 UTC

Metabolite ID

MMDBc0031771

Metabolite Identification

Common Name

UDP-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)

Description

UDP-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala) is an intermediate in peptidoglycan biosynthesis. It is substrate for the enzyme Phospho-N-acetylmuramoyl-pentapeptide-transferase which catalyzes the first step of the lipid cycle reactions in the biosynthesis of the cell wall peptidoglycan. The reaction is UDP-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala) + undecaprenyl phosphate = UMP + Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101211182D          

 92 94  0  0  0  0            999 V2000
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
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M  CHG  3  51  -1  52  -1  53  -1
M  END


  Mrv0541 10101211182D          

 92 94  0  0  0  0            999 V2000
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    8.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    6.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    5.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    5.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    6.9155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    7.7796    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
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  2  0  0  0  0
 16  1  1  6  0  0  0
 17  2  1  6  0  0  0
 18  3  1  6  0  0  0
 19  4  1  1  0  0  0
 20  5  1  4  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 14  1  1  0  0  0
 24 15  1  1  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 19  1  0  0  0  0
 35 21  1  0  0  0  0
 36 30  1  0  0  0  0
 37 18  1  0  0  0  0
 38 22  1  0  0  0  0
 39 27  1  0  0  0  0
 41 12  1  0  0  0  0
 42 17  1  0  0  0  0
 42 34  2  0  0  0  0
 43 16  1  0  0  0  0
 43 35  2  0  0  0  0
 44 18  1  0  0  0  0
 44 32  2  0  0  0  0
 45 20  2  0  0  0  0
 27 45  1  6  0  0  0
 21 46  1  6  0  0  0
 46 25  2  0  0  0  0
 22 47  1  6  0  0  0
 47 33  2  0  0  0  0
 48 26  2  0  0  0  0
 48 40  1  0  0  0  0
 49 13  1  0  0  0  0
 36 49  1  1  0  0  0
 49 40  1  0  0  0  0
 50 14  1  0  0  0  0
 51 20  1  0  0  0  0
 25 52  1  4  0  0  0
 53 26  1  0  0  0  0
 28 54  1  6  0  0  0
 29 55  1  6  0  0  0
 30 56  1  6  0  0  0
 32 57  1  4  0  0  0
 33 58  1  4  0  0  0
 34 59  1  4  0  0  0
 35 60  1  4  0  0  0
 61 37  2  0  0  0  0
 62 37  1  0  0  0  0
 63 38  2  0  0  0  0
 64 38  1  0  0  0  0
 65 40  2  0  0  0  0
 70 15  1  0  0  0  0
 71 19  1  0  0  0  0
 31 71  1  1  0  0  0
 72 24  1  0  0  0  0
 72 36  1  0  0  0  0
 73 23  1  0  0  0  0
 73 39  1  0  0  0  0
 39 74  1  6  0  0  0
 76 66  1  0  0  0  0
 76 67  2  0  0  0  0
 76 70  1  0  0  0  0
 76 75  1  0  0  0  0
 77 68  1  0  0  0  0
 77 69  2  0  0  0  0
 77 74  1  0  0  0  0
 77 75  1  0  0  0  0
 16 78  1  1  0  0  0
 17 79  1  1  0  0  0
 18 80  1  1  0  0  0
 19 81  1  6  0  0  0
 21 82  1  6  0  0  0
 22 83  1  6  0  0  0
 23 84  1  6  0  0  0
 24 85  1  6  0  0  0
 27 86  1  1  0  0  0
 28 87  1  1  0  0  0
 29 88  1  1  0  0  0
 30 89  1  1  0  0  0
 31 90  1  6  0  0  0
 36 91  1  6  0  0  0
 39 92  1  1  0  0  0
M  CHG  3  51  -1  52  -1  53  -1
M  END
> <DATABASE_ID>
MMDBc0031771

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[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)[C@]1([H])N=C(C)[O-])C(O)=N[C@@]([H])(C)C(O)=N[C@@]([H])(CCC([O-])=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-3/t16-,17-,18+,19+,21-,22-,23+,24+,27+,28+,29+,30+,31+,36+,39+/m0/s1

> <INCHI_KEY>
PFMVORMCVGOQKR-MZSDELDXSA-K

> <FORMULA>
C40H62N9O26P2

> <MOLECULAR_WEIGHT>
1146.9125

> <EXACT_MASS>
1146.328121225

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
105.42571911981499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-N-[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-3.725663718947443

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.7944461147899182

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7121637935196965

> <JCHEM_PKA_STRONGEST_BASIC>
10.205490304515552

> <JCHEM_POLAR_SURFACE_AREA>
568.4500000000003

> <JCHEM_REFRACTIVITY>
282.57920000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-N-[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   76  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   77  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   78  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6    7    8                                                       
CONECT    7    6   12                                                       
CONECT    8    6   21                                                       
CONECT    9   10   22                                                       
CONECT   10    9   25                                                       
CONECT   11   13   26                                                       
CONECT   12    7   41                                                       
CONECT   13   11   49                                                       
CONECT   14   23   50                                                       
CONECT   15   24   70                                                       
CONECT   16    1   32   43   78                                             
CONECT   17    2   33   42   79                                             
CONECT   18    3   37   44   80                                             
CONECT   19    4   34   71   81                                             
CONECT   20    5   45   51                                                  
CONECT   21    8   35   46   82                                             
CONECT   22    9   38   47   83                                             
CONECT   23   14   29   73   84                                             
CONECT   24   15   28   72   85                                             
CONECT   25   10   46   52                                                  
CONECT   26   11   48   53                                                  
CONECT   27   31   39   45   86                                             
CONECT   28   24   30   54   87                                             
CONECT   29   23   31   55   88                                             
CONECT   30   28   36   56   89                                             
CONECT   31   27   29   71   90                                             
CONECT   32   16   44   57                                                  
CONECT   33   17   47   58                                                  
CONECT   34   19   42   59                                                  
CONECT   35   21   43   60                                                  
CONECT   36   30   49   72   91                                             
CONECT   37   18   61   62                                                  
CONECT   38   22   63   64                                                  
CONECT   39   27   73   74   92                                             
CONECT   40   48   49   65                                                  
CONECT   41   12                                                            
CONECT   42   17   34                                                       
CONECT   43   16   35                                                       
CONECT   44   18   32                                                       
CONECT   45   20   27                                                       
CONECT   46   21   25                                                       
CONECT   47   22   33                                                       
CONECT   48   26   40                                                       
CONECT   49   13   36   40                                                  
CONECT   50   14                                                            
CONECT   51   20                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
CONECT   60   35                                                            
CONECT   61   37                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   38                                                            
CONECT   65   40                                                            
CONECT   66   76                                                            
CONECT   67   76                                                            
CONECT   68   77                                                            
CONECT   69   77                                                            
CONECT   70   15   76                                                       
CONECT   71   19   31                                                       
CONECT   72   24   36                                                       
CONECT   73   23   39                                                       
CONECT   74   39   77                                                       
CONECT   75   76   77                                                       
CONECT   76   66   67   70   75                                             
CONECT   77   68   69   74   75                                             
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   36                                                            
CONECT   92   39                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  188    0
END

Synonyms

Value	Source
UDP-Mur2ac(oyl-L-ala-g-D-glu-L-lys-D-ala-D-ala)	Generator
UDP-Mur2ac(oyl-L-ala-γ-D-glu-L-lys-D-ala-D-ala)	Generator
(4S)-N-[(1S)-5-Amino-1-{[(1S)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidic acid	Generator

Molecular Formula

C₄₀H₆₂N₉O₂₆P₂

Average Mass

1146.9125

Monoisotopic Mass

1146.328121225

IUPAC Name

(4S)-N-[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate

Traditional Name

(4S)-N-[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[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)[C@]1([H])N=C(C)[O-])C(O)=N[C@@]([H])(C)C(O)=N[C@@]([H])(CCC([O-])=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-3/t16-,17-,18+,19+,21-,22-,23+,24+,27+,28+,29+,30+,31+,36+,39+/m0/s1

InChI Key

PFMVORMCVGOQKR-MZSDELDXSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl monophosphates. These are organic compounds containing a monophosphate linked to an acyl group. They have the general structure R-CO-P(O)(O)OH, R=H or organyl.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Acyl monophosphates

Alternative Parents

Substituents

Acyl monophosphate
Glyceric_acid
Monoalkyl phosphate
Monosaccharide
Alkyl phosphate
Carboxylic acid salt
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acyl monophosphate (CHEBI:16001 )
2,3-bisphosphoglyceric acid (CHEBI:16001 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.43 g/L	ALOGPS
logP	-0.57	ALOGPS
logP	-3.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	568.45 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	282.58 m³·mol⁻¹	ChemAxon
Polarizability	105.43 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-1900000000-3a61b7323e1e29de9bda	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052u-6900000000-890a887945fedbe0941f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000l-9100000001-8b1310726d63cb7abffc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052n-9700000000-0defe4c3006869a15792	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0abi-9500000000-cc7df6d440c051a3f71e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01su-9300000000-fa2f97123b7743e068e1	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

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

Source Type	Activity	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173209

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for UDP-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala) (MMDBc0031771)

MOL for #<Metabolite:0x00007f3e1089ee50>

3D MOL for #<Metabolite:0x00007f3e1089ee50>

3D SDF for #<Metabolite:0x00007f3e1089ee50>

3D-SDF for #<Metabolite:0x00007f3e1089ee50>

PDB for #<Metabolite:0x00007f3e1089ee50>

3D PDB for #<Metabolite:0x00007f3e1089ee50>

SMILES for #<Metabolite:0x00007f3e1089ee50>

INCHI for #<Metabolite:0x00007f3e1089ee50>

Structure for #<Metabolite:0x00007f3e1089ee50>

3D Structure for #<Metabolite:0x00007f3e1089ee50>