MiMeDB: Showing metabocard for UDP-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate (MMDBc0030104)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:54:02 UTC

Update Date

2022-08-31 17:39:44 UTC

Metabolite ID

MMDBc0030104

Metabolite Identification

Common Name

UDP-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate

Description

UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate is a peptide. It is a key component of peptidoglycan synthesis. The peptidoglycan synthesis pathway starts at the cytoplasm, where in six steps the peptidoglycan precursor a UDP-N-acetylmuramoyl-pentapeptide is synthesized. This precursor is then attached to the memberane acceptor all-trans-undecaprenyl phosphate, generating a N-acetylmuramoyl-pentapeptide-diphosphoundecaprenol, also known as lipid I. Another transferase then adds UDP-N-acetyl-D-glucosamine, yielding the complete monomeric unit a lipid II, also known as lipid II. This final lipid intermediate is transferred through the membrane. The peptidoglycan monomers are then polymerized on the outside surface by glycosyltransferases, which form the linear glycan chains, and transpeptidases, which catalyze the formation of peptide crosslinks.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08131209322D          

 84 86  0  0  0  0            999 V2000
   15.2291   -3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6595   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4401   -4.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485   -8.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6383   -8.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9886   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4991   -6.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6890   -6.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3799    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6329    0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6807   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0392   -4.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9296   -3.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1701   -3.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983   -8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5625   -0.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8199    0.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5203   -1.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
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M  END


  Mrv0541 08131209322D          

 84 86  0  0  0  0            999 V2000
   15.2291   -3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6595   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4401   -4.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485   -8.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6383   -8.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9886   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4991   -6.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6890   -6.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3799    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6329    0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2798   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6807   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0392   -4.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.1745   -1.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3566   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1406   -1.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7397   -3.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0931   -0.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3600   -1.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4401   -2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5203   -1.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3304   -1.1788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.9802   -1.6465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4991   -4.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1194   -2.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8282   -8.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2586   -8.5066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3093   -7.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7352   -1.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2373   -1.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7957   -3.5087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0567   -1.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4893   -1.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3788   -2.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2669   -3.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.4665   -1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9000   -2.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  6  0  0  0
 14  2  1  0  0  0  0
 15  3  1  4  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  1  0  0  0
 20 12  1  1  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 26  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 23  1  0  0  0  0
 36 16  1  0  0  0  0
 37 13  1  0  0  0  0
 37 29  2  0  0  0  0
 38 15  2  0  0  0  0
 23 38  1  6  0  0  0
 39 17  1  4  0  0  0
 39 21  2  0  0  0  0
 18 40  1  6  0  0  0
 40 28  2  0  0  0  0
 41 22  2  0  0  0  0
 41 35  1  0  0  0  0
 42 10  1  0  0  0  0
 30 42  1  1  0  0  0
 42 35  1  0  0  0  0
 43 11  1  0  0  0  0
 44 15  1  0  0  0  0
 45 21  1  0  0  0  0
 46 22  1  0  0  0  0
 24 47  1  6  0  0  0
 25 48  1  6  0  0  0
 26 49  1  6  0  0  0
 28 50  1  4  0  0  0
 29 51  1  4  0  0  0
 52 31  2  0  0  0  0
 53 31  1  0  0  0  0
 54 32  2  0  0  0  0
 55 32  1  0  0  0  0
 56 33  2  0  0  0  0
 57 33  1  0  0  0  0
 58 35  2  0  0  0  0
 63 12  1  0  0  0  0
 64 14  1  0  0  0  0
 27 64  1  1  0  0  0
 65 20  1  0  0  0  0
 65 30  1  0  0  0  0
 66 19  1  0  0  0  0
 66 34  1  0  0  0  0
 34 67  1  6  0  0  0
 69 59  1  0  0  0  0
 69 60  2  0  0  0  0
 69 63  1  0  0  0  0
 69 68  1  0  0  0  0
 70 61  1  0  0  0  0
 70 62  2  0  0  0  0
 70 67  1  0  0  0  0
 70 68  1  0  0  0  0
 13 71  1  1  0  0  0
 72 14  1  0  0  0  0
 73 16  1  0  0  0  0
 74 17  1  0  0  0  0
 18 75  1  6  0  0  0
 19 76  1  6  0  0  0
 20 77  1  6  0  0  0
 23 78  1  1  0  0  0
 24 79  1  1  0  0  0
 25 80  1  1  0  0  0
 26 81  1  1  0  0  0
 27 82  1  6  0  0  0
 30 83  1  6  0  0  0
 34 84  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030104

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(N)(CCCC([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)C([H])(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)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/t13-,14?,16?,17?,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1

> <INCHI_KEY>
QUHLBZKCGUXHGP-IBSIGGROSA-N

> <FORMULA>
C35H55N7O26P2

> <MOLECULAR_WEIGHT>
1051.79

> <EXACT_MASS>
1051.267197991

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
94.84079333264283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-{[(4R)-4-carboxy-4-{[(2S)-2-[(2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}heptanedioic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-3.353520695000001

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8607983361823255

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7178449464359136

> <JCHEM_POLAR_SURFACE_AREA>
532.08

> <JCHEM_REFRACTIVITY>
221.12000000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-{[(4R)-4-carboxy-4-{[(2S)-2-[(2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}heptanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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  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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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  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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
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  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   70  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   71  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+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
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    5    6                                                       
CONECT    5    4   16                                                       
CONECT    6    4   17                                                       
CONECT    7    8   18                                                       
CONECT    8    7   21                                                       
CONECT    9   10   22                                                       
CONECT   10    9   42                                                       
CONECT   11   19   43                                                       
CONECT   12   20   63                                                       
CONECT   13    1   28   37   71                                             
CONECT   14    2   29   64   72                                             
CONECT   15    3   38   44                                                  
CONECT   16    5   31   36   73                                             
CONECT   17    6   32   39   74                                             
CONECT   18    7   33   40   75                                             
CONECT   19   11   25   66   76                                             
CONECT   20   12   24   65   77                                             
CONECT   21    8   39   45                                                  
CONECT   22    9   41   46                                                  
CONECT   23   27   34   38   78                                             
CONECT   24   20   26   47   79                                             
CONECT   25   19   27   48   80                                             
CONECT   26   24   30   49   81                                             
CONECT   27   23   25   64   82                                             
CONECT   28   13   40   50                                                  
CONECT   29   14   37   51                                                  
CONECT   30   26   42   65   83                                             
CONECT   31   16   52   53                                                  
CONECT   32   17   54   55                                                  
CONECT   33   18   56   57                                                  
CONECT   34   23   66   67   84                                             
CONECT   35   41   42   58                                                  
CONECT   36   16                                                            
CONECT   37   13   29                                                       
CONECT   38   15   23                                                       
CONECT   39   17   21                                                       
CONECT   40   18   28                                                       
CONECT   41   22   35                                                       
CONECT   42   10   30   35                                                  
CONECT   43   11                                                            
CONECT   44   15                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   31                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   33                                                            
CONECT   58   35                                                            
CONECT   59   69                                                            
CONECT   60   69                                                            
CONECT   61   70                                                            
CONECT   62   70                                                            
CONECT   63   12   69                                                       
CONECT   64   14   27                                                       
CONECT   65   20   30                                                       
CONECT   66   19   34                                                       
CONECT   67   34   70                                                       
CONECT   68   69   70                                                       
CONECT   69   59   60   63   68                                             
CONECT   70   61   62   67   68                                             
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   30                                                            
CONECT   84   34                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

Synonyms

Value	Source
UDP-N-Acetylmuramoyl-L-alanyl-D-g-glutamyl-meso-2,6-diaminopimelate	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-g-glutamyl-meso-2,6-diaminopimelic acid	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelic acid	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-γ-glutamyl-meso-2,6-diaminopimelate	Generator
UDP-N-Acetylmuramoyl-L-alanyl-D-γ-glutamyl-meso-2,6-diaminopimelic acid	Generator

Molecular Formula

C₃₅H₅₅N₇O₂₆P₂

Average Mass

1051.79

Monoisotopic Mass

1051.267197991

IUPAC Name

2-amino-6-{[(4R)-4-carboxy-4-{[(2S)-2-[(2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}heptanedioic acid

Traditional Name

2-amino-6-{[(4R)-4-carboxy-4-{[(2S)-2-[(2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}heptanedioic acid

CAS Registry Number

Not Available

SMILES

[H]C(N)(CCCC([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)C([H])(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)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/t13-,14?,16?,17?,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1

InChI Key

QUHLBZKCGUXHGP-IBSIGGROSA-N

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
Alpha peptide
Saccharolipid
Pentose-5-phosphate
Pentose phosphate
N-acyl-alpha-hexosamine
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-glycosyl compound
Glycosyl compound
Organic pyrophosphate
Monosaccharide phosphate
Alpha-amino acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Hydroxypyrimidine
Monoalkyl phosphate
Pyrimidone
Hydroxy fatty acid
Amino fatty acid
Fatty acyl
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Monosaccharide
Hydropyrimidine
Heteroaromatic compound
Tetrahydrofuran
Amino acid
Secondary alcohol
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.08 g/L	ALOGPS
logP	-0.71	ALOGPS
logP	-3.4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	532.08 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	221.12 m³·mol⁻¹	ChemAxon
Polarizability	94.84 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	splash10-03di-3902000000-768b4205c31ec38d912d	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2902000100-52dd4e66fad9a96a043d	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-2902000000-64773990e7770fc9b147	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0il3-9401202002-b84c4eb76b090b642d65	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01qc-9504110220-9967e6e46a6cd500f0f7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tf-4913110000-75ad36f025dc10e827ee	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

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
MMDBr0007586	Meso-2,6-Diaminoheptanedioate	UDP-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate	Not Available		VMH	30371894

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	Proteobacteria	174	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	369	Human feces; Human pleural fluid plaque; Pig ; Human ; Human stool; Human subgingival plaque; Cattle ; Human saliva	Metabolic reconstruction
Bacteria	Actinobacteria	119	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	116	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

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

23724481

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
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-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate (MMDBc0030104)

MOL for #<Metabolite:0x00005634c218dba0>

3D MOL for #<Metabolite:0x00005634c218dba0>

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3D-SDF for #<Metabolite:0x00005634c218dba0>

PDB for #<Metabolite:0x00005634c218dba0>

3D PDB for #<Metabolite:0x00005634c218dba0>

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INCHI for #<Metabolite:0x00005634c218dba0>

Structure for #<Metabolite:0x00005634c218dba0>

3D Structure for #<Metabolite:0x00005634c218dba0>