MiMeDB: Showing metabocard for UDP-N-Acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine (MMDBc0030218)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:58:49 UTC

Update Date

2022-08-31 17:40:46 UTC

Metabolite ID

MMDBc0030218

Metabolite Identification

Common Name

UDP-N-Acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine

Description

UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine 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. 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-alpha-D-glucosamine, yielding the complete monomeric unit a lipid , also known as lipid . 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 05311207142D          

 90 92  0  0  0  0            999 V2000
   15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7045   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2756   -5.6645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.0065   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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M  CHG  6  10   1  46   1  48  -1  49  -1  65  -1  67  -1
M  END


  Mrv0541 05311207142D          

 90 92  0  0  0  0            999 V2000
   15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7110   -6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7045   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8795   -5.6645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.4506   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2756   -5.6645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.0065   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1891   -5.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9072   -3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9389   -6.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1894   -5.9945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6968   -6.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7230   -3.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8094   -6.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7230   -5.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.1905   -6.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  6  0  0  0
 15  2  1  6  0  0  0
 16  3  1  1  0  0  0
 17  4  1  4  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21 12  1  1  0  0  0
 22 13  1  1  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 26 22  1  0  0  0  0
 27 21  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 14  1  0  0  0  0
 31 16  1  0  0  0  0
 32 19  1  0  0  0  0
 33 28  1  0  0  0  0
 34 15  1  0  0  0  0
 35 18  1  0  0  0  0
 36 20  1  0  0  0  0
 37 25  1  0  0  0  0
 18 39  1  6  0  0  0
 40 14  1  0  0  0  0
 40 31  2  0  0  0  0
 41 15  1  0  0  0  0
 41 32  2  0  0  0  0
 42 17  2  0  0  0  0
 25 42  1  6  0  0  0
 19 43  1  1  0  0  0
 43 23  2  0  0  0  0
 20 44  1  6  0  0  0
 44 30  2  0  0  0  0
 45 24  2  0  0  0  0
 45 38  1  0  0  0  0
 46 11  2  0  0  0  0
 33 46  1  1  0  0  0
 46 38  1  0  0  0  0
 47 12  1  0  0  0  0
 48 17  1  0  0  0  0
 23 49  1  4  0  0  0
 50 24  1  0  0  0  0
 26 51  1  6  0  0  0
 27 52  1  6  0  0  0
 28 53  1  6  0  0  0
 30 54  1  4  0  0  0
 31 55  1  4  0  0  0
 32 56  1  4  0  0  0
 57 34  2  0  0  0  0
 58 34  1  0  0  0  0
 59 35  2  0  0  0  0
 60 35  1  0  0  0  0
 61 36  2  0  0  0  0
 62 36  1  0  0  0  0
 63 38  2  0  0  0  0
 68 13  1  0  0  0  0
 69 16  1  0  0  0  0
 29 69  1  1  0  0  0
 70 22  1  0  0  0  0
 70 33  1  0  0  0  0
 71 21  1  0  0  0  0
 71 37  1  0  0  0  0
 37 72  1  6  0  0  0
 74 64  2  0  0  0  0
 74 65  1  0  0  0  0
 74 68  1  0  0  0  0
 74 73  1  0  0  0  0
 75 66  2  0  0  0  0
 75 67  1  0  0  0  0
 75 72  1  0  0  0  0
 75 73  1  0  0  0  0
 14 76  1  1  0  0  0
 15 77  1  1  0  0  0
 16 78  1  6  0  0  0
 18 79  1  6  0  0  0
 19 80  1  1  0  0  0
 20 81  1  6  0  0  0
 21 82  1  6  0  0  0
 22 83  1  6  0  0  0
 25 84  1  1  0  0  0
 26 85  1  1  0  0  0
 27 86  1  1  0  0  0
 28 87  1  1  0  0  0
 29 88  1  6  0  0  0
 33 89  1  6  0  0  0
 37 90  1  1  0  0  0
M  CHG  6  10   1  46   1  48  -1  49  -1  65  -1  67  -1
M  END
> <DATABASE_ID>
MMDBc0030218

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](N)(CCC[C@]([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])([N+]3=C[CH+]C(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)[O-])C(O)=O)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H58N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H9-2,40,41,42,43,44,45,48,49,50,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p-2/t14-,15+,16+,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37+/m0/s1

> <INCHI_KEY>
UHRGSQREVOYTOH-HOZNVNQUSA-L

> <FORMULA>
C38H56N8O27P2

> <MOLECULAR_WEIGHT>
1118.8362

> <EXACT_MASS>
1118.27301165

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
101.00718767578951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5S,6R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]carboximidato}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl phosphonato]oxy}phosphinato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxo-2,5-dihydro-1λ⁵-pyrimidine-1,5-bis(ylium)

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-6.1494522434717425

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7024655889011493

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.949518619040533

> <JCHEM_POLAR_SURFACE_AREA>
575.7600000000001

> <JCHEM_REFRACTIVITY>
256.4809000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[(2R,3R,4R,5S,6R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]carboximidato}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl phosphonato]oxyphosphinato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxo-5H-1λ⁵-pyrimidine-1,5-bis(ylium)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-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+1
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  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  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+1
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-1
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
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-1
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-1
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  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   75  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+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
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
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5    6    7                                                       
CONECT    6    5   18                                                       
CONECT    7    5   19                                                       
CONECT    8    9   20                                                       
CONECT    9    8   23                                                       
CONECT   10   11   24                                                       
CONECT   11   10   46                                                       
CONECT   12   21   47                                                       
CONECT   13   22   68                                                       
CONECT   14    1   30   40   76                                             
CONECT   15    2   34   41   77                                             
CONECT   16    3   31   69   78                                             
CONECT   17    4   42   48                                                  
CONECT   18    6   35   39   79                                             
CONECT   19    7   32   43   80                                             
CONECT   20    8   36   44   81                                             
CONECT   21   12   27   71   82                                             
CONECT   22   13   26   70   83                                             
CONECT   23    9   43   49                                                  
CONECT   24   10   45   50                                                  
CONECT   25   29   37   42   84                                             
CONECT   26   22   28   51   85                                             
CONECT   27   21   29   52   86                                             
CONECT   28   26   33   53   87                                             
CONECT   29   25   27   69   88                                             
CONECT   30   14   44   54                                                  
CONECT   31   16   40   55                                                  
CONECT   32   19   41   56                                                  
CONECT   33   28   46   70   89                                             
CONECT   34   15   57   58                                                  
CONECT   35   18   59   60                                                  
CONECT   36   20   61   62                                                  
CONECT   37   25   71   72   90                                             
CONECT   38   45   46   63                                                  
CONECT   39   18                                                            
CONECT   40   14   31                                                       
CONECT   41   15   32                                                       
CONECT   42   17   25                                                       
CONECT   43   19   23                                                       
CONECT   44   20   30                                                       
CONECT   45   24   38                                                       
CONECT   46   11   33   38                                                  
CONECT   47   12                                                            
CONECT   48   17                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   34                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   35                                                            
CONECT   61   36                                                            
CONECT   62   36                                                            
CONECT   63   38                                                            
CONECT   64   74                                                            
CONECT   65   74                                                            
CONECT   66   75                                                            
CONECT   67   75                                                            
CONECT   68   13   74                                                       
CONECT   69   16   29                                                       
CONECT   70   22   33                                                       
CONECT   71   21   37                                                       
CONECT   72   37   75                                                       
CONECT   73   74   75                                                       
CONECT   74   64   65   68   73                                             
CONECT   75   66   67   72   73                                             
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   33                                                            
CONECT   90   37                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  184    0
END

Synonyms

Value	Source
UDP-N-Acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioic acid-D-alanine	Generator

Molecular Formula

C₃₈H₅₆N₈O₂₇P₂

Average Mass

1118.8362

Monoisotopic Mass

1118.27301165

IUPAC Name

1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5S,6R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]carboximidato}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl phosphonato]oxy}phosphinato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxo-2,5-dihydro-1λ⁵-pyrimidine-1,5-bis(ylium)

Traditional Name

1-[(2R,3R,4S,5R)-5-[({[(2R,3R,4R,5S,6R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]carboximidato}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl phosphonato]oxyphosphinato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxo-5H-1λ⁵-pyrimidine-1,5-bis(ylium)

CAS Registry Number

Not Available

SMILES

[H][C@@](N)(CCC[C@]([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])([N+]3=C[CH+]C(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)[O-])C(O)=O)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C38H58N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H9-2,40,41,42,43,44,45,48,49,50,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p-2/t14-,15+,16+,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37+/m0/s1

InChI Key

UHRGSQREVOYTOH-HOZNVNQUSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides 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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Pentose-5-phosphate
Pentose phosphate
N-acyl-alpha-hexosamine
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alanine or derivatives
N-glycosyl compound
Glycosyl compound
D-alpha-amino acid
Organic pyrophosphate
Monosaccharide phosphate
Alpha-amino acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Pyrimidone
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Monosaccharide
2,5-dihydropyrimidine
Hydropyrimidine
Tetrahydrofuran
Amino acid
Secondary alcohol
Carbonic acid derivative
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
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
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	0.67	ALOGPS
logP	-6.1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-6.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	575.76 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	256.48 m³·mol⁻¹	ChemAxon
Polarizability	101.01 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	splash10-014i-1900000000-b7918bdd8b3ff79a276a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3900000000-7a3e89d0eccd31473096	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-4900000000-1720dcb46c7116174653	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0170-6900000000-791a708b0c9f9836e7bf	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9300000000-58fe4a3788c60b9b23c8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-9d1bea0563cfe0744e69	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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

Not Available

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	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van der Werf MJ, Overkamp KM, Muilwijk B, Coulier L, Hankemeier T: Microbial metabolomics: toward a platform with full metabolome coverage. Anal Biochem. 2007 Nov 1;370(1):17-25. doi: 10.1016/j.ab.2007.07.022. Epub 2007 Aug 1. [PubMed:17765195 ]
Winder CL, Dunn WB, Schuler S, Broadhurst D, Jarvis R, Stephens GM, Goodacre R: Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites. Anal Chem. 2008 Apr 15;80(8):2939-48. doi: 10.1021/ac7023409. Epub 2008 Mar 11. [PubMed:18331064 ]
Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]

Showing metabocard for UDP-N-Acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine (MMDBc0030218)

MOL for #<Metabolite:0x00007fdb3a014588>

3D MOL for #<Metabolite:0x00007fdb3a014588>

3D SDF for #<Metabolite:0x00007fdb3a014588>

3D-SDF for #<Metabolite:0x00007fdb3a014588>

PDB for #<Metabolite:0x00007fdb3a014588>

3D PDB for #<Metabolite:0x00007fdb3a014588>

SMILES for #<Metabolite:0x00007fdb3a014588>

INCHI for #<Metabolite:0x00007fdb3a014588>

Structure for #<Metabolite:0x00007fdb3a014588>

3D Structure for #<Metabolite:0x00007fdb3a014588>