MiMeDB: Showing metabocard for N-Acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine (MMDBc0030135)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:55:15 UTC

Update Date

2022-08-31 17:39:59 UTC

Metabolite ID

MMDBc0030135

Metabolite Identification

Common Name

N-Acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine

Description

N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine is an intermediate in peptidoglycan synthesis. It is a substrate for the enzyme undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase (murG). Peptidoglycan can be described as a fisherman's net that encloses bacteria. The mesh of the net is made of two segments of parallel, somewhat inextensible glycan threads, held together by two small elastic peptide crosslinks allowing the net to expand or shrink. The glycan moiety of the peptidoglycan is very uniform among all bacteria, and is made up of alternating Œ≤-1,4-linked N-acetylglucosamine and N-acetyl muramate residues, with an average chain lengthof 10 to 65 disaccharide units (depending on the organism). The peptidoglycan synthesis pathway starts in 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-Œ±-D-glucosamine, yielding the complete monomeric unit a lipid II, also known as lipid II. This final lipid intermediate is transferred by an as yet unknown mechanism 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. Peptide crosslinks form between different parts of the peptides depending on the organism. For example, in Mycobacteria and in E. coli most links form between the carboxyl group of the penultimate D-alanine (residue 4) of one peptide to the amino group at the D-center of meso-diaminopimelate (residue 3) of an adjacent peptide of a second glycan chain (as in E. coli). The crosslinking reaction is catalyzed by transpeptidases and involves the cleavage of the D-alanyl-D-alanine bond of the donor peptide, providing the energy to drive the reaction. As a result, the peptides in the peptidoglycan polymers are one or two amino acids shorter than the peptides in the monomers.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08131209382D          

146147  0  0  0  0            999 V2000
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M  END


  Mrv0541 08131209382D          

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 97 70  1  0  0  0  0
 97 90  2  0  0  0  0
 98 72  1  0  0  0  0
 98 87  2  0  0  0  0
 99 74  2  0  0  0  0
 81 99  1  6  0  0  0
100 75  2  0  0  0  0
 82100  1  6  0  0  0
 77101  1  6  0  0  0
101 88  2  0  0  0  0
 76102  1  6  0  0  0
102 91  2  0  0  0  0
103 57  1  0  0  0  0
104 58  1  0  0  0  0
105 74  1  0  0  0  0
106 75  1  0  0  0  0
107 80  2  0  0  0  0
108 80  1  0  0  0  0
 83109  1  6  0  0  0
 84110  1  1  0  0  0
 87111  1  4  0  0  0
 88112  1  4  0  0  0
 89113  1  4  0  0  0
 90114  1  4  0  0  0
 91115  1  4  0  0  0
116 92  2  0  0  0  0
117 92  1  0  0  0  0
122 56  1  0  0  0  0
123 73  1  0  0  0  0
 86123  1  1  0  0  0
124 78  1  0  0  0  0
124 93  1  0  0  0  0
125 79  1  0  0  0  0
125 94  1  0  0  0  0
 85126  1  6  0  0  0
 93126  1  6  0  0  0
 94127  1  6  0  0  0
129118  1  0  0  0  0
129119  2  0  0  0  0
129122  1  0  0  0  0
129128  1  0  0  0  0
130120  1  0  0  0  0
130121  2  0  0  0  0
130127  1  0  0  0  0
130128  1  0  0  0  0
 70131  1  6  0  0  0
 71132  1  6  0  0  0
 72133  1  1  0  0  0
 73134  1  6  0  0  0
 76135  1  6  0  0  0
 77136  1  6  0  0  0
 78137  1  6  0  0  0
 79138  1  6  0  0  0
 81139  1  1  0  0  0
 82140  1  1  0  0  0
 83141  1  1  0  0  0
 84142  1  6  0  0  0
 85143  1  1  0  0  0
 86144  1  6  0  0  0
 93145  1  1  0  0  0
 94146  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030135

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O[C@@]1([H])[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[C@]1([H])N=C(C)O)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@]([H])(C)C(O)=N[C@]([H])(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(110)83(109)78(57-103)124-93)123-73(16)89(113)96-71(14)88(112)101-77(52-53-80(107)108)91(115)102-76(51-19-20-55-95)90(114)97-70(13)87(111)98-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,113)(H,97,114)(H,98,111)(H,99,105)(H,100,106)(H,101,112)(H,102,115)(H,107,108)(H,116,117)(H,118,119)(H,120,121)/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93-,94-/m1/s1

> <INCHI_KEY>
MYJUVRULDQURQG-OCYHILAXSA-N

> <FORMULA>
C94H156N8O26P2

> <MOLECULAR_WEIGHT>
1876.23

> <EXACT_MASS>
1875.060600228

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
208.60042418633435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy({hydroxy[(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxy]phosphoryl}oxy)phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
14.533862604067625

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.8571726958944734

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7136409347086152

> <JCHEM_PKA_STRONGEST_BASIC>
10.20552539294725

> <JCHEM_POLAR_SURFACE_AREA>
548.8800000000001

> <JCHEM_REFRACTIVITY>
507.4827999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
63

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({hydroxy[hydroxy(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxyphosphoryl]oxyphosphoryl}oxy)-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanoic 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  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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   95  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM  103  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  129  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  130  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  131  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   59                                                            
CONECT    2   59                                                            
CONECT    3   60                                                            
CONECT    4   61                                                            
CONECT    5   62                                                            
CONECT    6   63                                                            
CONECT    7   64                                                            
CONECT    8   65                                                            
CONECT    9   66                                                            
CONECT   10   67                                                            
CONECT   11   68                                                            
CONECT   12   69                                                            
CONECT   13   70                                                            
CONECT   14   71                                                            
CONECT   15   72                                                            
CONECT   16   73                                                            
CONECT   17   74                                                            
CONECT   18   75                                                            
CONECT   19   20   51                                                       
CONECT   20   19   55                                                       
CONECT   21   31   32                                                       
CONECT   22   33   34                                                       
CONECT   23   35   36                                                       
CONECT   24   37   38                                                       
CONECT   25   39   40                                                       
CONECT   26   41   42                                                       
CONECT   27   43   44                                                       
CONECT   28   45   46                                                       
CONECT   29   47   48                                                       
CONECT   30   49   50                                                       
CONECT   31   21   59                                                       
CONECT   32   21   60                                                       
CONECT   33   22   60                                                       
CONECT   34   22   61                                                       
CONECT   35   23   61                                                       
CONECT   36   23   62                                                       
CONECT   37   24   62                                                       
CONECT   38   24   63                                                       
CONECT   39   25   63                                                       
CONECT   40   25   64                                                       
CONECT   41   26   64                                                       
CONECT   42   26   65                                                       
CONECT   43   27   65                                                       
CONECT   44   27   66                                                       
CONECT   45   28   66                                                       
CONECT   46   28   67                                                       
CONECT   47   29   67                                                       
CONECT   48   29   68                                                       
CONECT   49   30   68                                                       
CONECT   50   30   69                                                       
CONECT   51   19   76                                                       
CONECT   52   53   77                                                       
CONECT   53   52   80                                                       
CONECT   54   56   69                                                       
CONECT   55   20   95                                                       
CONECT   56   54  122                                                       
CONECT   57   78  103                                                       
CONECT   58   79  104                                                       
CONECT   59    1    2   31                                                  
CONECT   60    3   32   33                                                  
CONECT   61    4   34   35                                                  
CONECT   62    5   36   37                                                  
CONECT   63    6   38   39                                                  
CONECT   64    7   40   41                                                  
CONECT   65    8   42   43                                                  
CONECT   66    9   44   45                                                  
CONECT   67   10   46   47                                                  
CONECT   68   11   48   49                                                  
CONECT   69   12   50   54                                                  
CONECT   70   13   87   97  131                                             
CONECT   71   14   88   96  132                                             
CONECT   72   15   92   98  133                                             
CONECT   73   16   89  123  134                                             
CONECT   74   17   99  105                                                  
CONECT   75   18  100  106                                                  
CONECT   76   51   90  102  135                                             
CONECT   77   52   91  101  136                                             
CONECT   78   57   83  124  137                                             
CONECT   79   58   85  125  138                                             
CONECT   80   53  107  108                                                  
CONECT   81   84   93   99  139                                             
CONECT   82   86   94  100  140                                             
CONECT   83   78   84  109  141                                             
CONECT   84   81   83  110  142                                             
CONECT   85   79   86  126  143                                             
CONECT   86   82   85  123  144                                             
CONECT   87   70   98  111                                                  
CONECT   88   71  101  112                                                  
CONECT   89   73   96  113                                                  
CONECT   90   76   97  114                                                  
CONECT   91   77  102  115                                                  
CONECT   92   72  116  117                                                  
CONECT   93   81  124  126  145                                             
CONECT   94   82  125  127  146                                             
CONECT   95   55                                                            
CONECT   96   71   89                                                       
CONECT   97   70   90                                                       
CONECT   98   72   87                                                       
CONECT   99   74   81                                                       
CONECT  100   75   82                                                       
CONECT  101   77   88                                                       
CONECT  102   76   91                                                       
CONECT  103   57                                                            
CONECT  104   58                                                            
CONECT  105   74                                                            
CONECT  106   75                                                            
CONECT  107   80                                                            
CONECT  108   80                                                            
CONECT  109   83                                                            
CONECT  110   84                                                            
CONECT  111   87                                                            
CONECT  112   88                                                            
CONECT  113   89                                                            
CONECT  114   90                                                            
CONECT  115   91                                                            
CONECT  116   92                                                            
CONECT  117   92                                                            
CONECT  118  129                                                            
CONECT  119  129                                                            
CONECT  120  130                                                            
CONECT  121  130                                                            
CONECT  122   56  129                                                       
CONECT  123   73   86                                                       
CONECT  124   78   93                                                       
CONECT  125   79   94                                                       
CONECT  126   85   93                                                       
CONECT  127   94  130                                                       
CONECT  128  129  130                                                       
CONECT  129  118  119  122  128                                             
CONECT  130  120  121  127  128                                             
CONECT  131   70                                                            
CONECT  132   71                                                            
CONECT  133   72                                                            
CONECT  134   73                                                            
CONECT  135   76                                                            
CONECT  136   77                                                            
CONECT  137   78                                                            
CONECT  138   79                                                            
CONECT  139   81                                                            
CONECT  140   82                                                            
CONECT  141   83                                                            
CONECT  142   84                                                            
CONECT  143   85                                                            
CONECT  144   86                                                            
CONECT  145   93                                                            
CONECT  146   94                                                            
MASTER        0    0    0    0    0    0    0    0  146    0  294    0
END

Synonyms

Not Available

Molecular Formula

C₉₄H₁₅₆N₈O₂₆P₂

Average Mass

1876.23

Monoisotopic Mass

1875.060600228

IUPAC Name

(4R)-4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy({hydroxy[(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxy]phosphoryl}oxy)phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanoic acid

Traditional Name

(4R)-4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({hydroxy[hydroxy(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxyphosphoryl]oxyphosphoryl}oxy)-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O[C@@]1([H])[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[C@]1([H])N=C(C)O)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@]([H])(C)C(O)=N[C@]([H])(C)C(O)=O

InChI Identifier

InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(110)83(109)78(57-103)124-93)123-73(16)89(113)96-71(14)88(112)101-77(52-53-80(107)108)91(115)102-76(51-19-20-55-95)90(114)97-70(13)87(111)98-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,113)(H,97,114)(H,98,111)(H,99,105)(H,100,106)(H,101,112)(H,102,115)(H,107,108)(H,116,117)(H,118,119)(H,120,121)/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93-,94-/m1/s1

InChI Key

MYJUVRULDQURQG-OCYHILAXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerophosphoglycerols

Direct Parent

Cardiolipins

Alternative Parents

Substituents

Cardiolipin
Tetracarboxylic acid or derivatives
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0045 g/L	ALOGPS
logP	3.42	ALOGPS
logP	14.53	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	548.88 Å²	ChemAxon
Rotatable Bond Count	63	ChemAxon
Refractivity	507.48 m³·mol⁻¹	ChemAxon
Polarizability	208.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a5i-1100300390-b644c856b19430521c61	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-4210212950-f012312d5c802ebc5a64	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000m-9421302630-cf0badc67a919ca69143	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0570-3040002789-a5ddffeb99d2397a2cf6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-6611001196-d53f366ee58a874e2a31	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-5910001004-7001e13e1a7f48db2353	2015-09-15	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	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

25203452

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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

Showing metabocard for N-Acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine (MMDBc0030135)

MOL for #<Metabolite:0x00007fdb0294f6f8>

3D MOL for #<Metabolite:0x00007fdb0294f6f8>

3D SDF for #<Metabolite:0x00007fdb0294f6f8>

3D-SDF for #<Metabolite:0x00007fdb0294f6f8>

PDB for #<Metabolite:0x00007fdb0294f6f8>

3D PDB for #<Metabolite:0x00007fdb0294f6f8>

SMILES for #<Metabolite:0x00007fdb0294f6f8>

INCHI for #<Metabolite:0x00007fdb0294f6f8>

Structure for #<Metabolite:0x00007fdb0294f6f8>

3D Structure for #<Metabolite:0x00007fdb0294f6f8>