MiMeDB: Showing metabocard for Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine (MMDBc0030109)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:54:15 UTC

Update Date

2022-08-31 17:39:46 UTC

Metabolite ID

MMDBc0030109

Metabolite Identification

Common Name

Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

Description

Undecaprenyl-diphospho-n-acetylmuramoyl-(n-acetylglucosamine)-l-alanyl-d-glutaminyl-meso-2,6-diaminopimeloyl-d-alanyl-d-alanine 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 08131209332D          

160161  0  0  0  0            999 V2000
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M  END


  Mrv0541 08131209332D          

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 94159  1  6  0  0  0
160 95  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030109

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)OC([H])(OP(O)(=O)OP(O)(=O)OC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)[C@]([H])(N=C(C)O)[C@@]2([H])OC(C)([H])C(O)=N[C@](C)([H])C(O)=N[C@]([H])(CCC(=N)O)C(O)=N[C@]([H])(CCC[C@@](N)([H])C(=O)O)C(O)=N[C@@](C)([H])C(O)=N[C@@](C)([H])C(=O)O)[C@]([H])(N=C(C)O)[C@](O)([H])[C@@]1(O)[H]

> <INCHI_IDENTIFIER>
InChI=1S/C95H157N9O27P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(102-74(18)108)86(85(79(57-106)128-95)129-94-81(101-73(17)107)84(111)83(110)78(56-105)127-94)126-72(16)89(114)98-70(14)88(113)103-77(52-53-80(97)109)91(116)104-76(51-29-50-75(96)93(119)120)90(115)99-69(13)87(112)100-71(15)92(117)118/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,105-106,110-111H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H2,97,109)(H,98,114)(H,99,115)(H,100,112)(H,101,107)(H,102,108)(H,103,113)(H,104,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-54+/t69-,70+,71-,72?,75+,76-,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95?/m1/s1

> <INCHI_KEY>
LKSKDJLUCDKSHW-WJEGFZIFSA-N

> <FORMULA>
C95H157N9O27P2

> <MOLECULAR_WEIGHT>
1919.2547

> <EXACT_MASS>
1918.066413887

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
211.43138315052727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R)-2-amino-6-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-6-{[(2R)-2-{[(2S)-2-[(2-{[(2R,3S,4R,5R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-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}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}hexanoic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
15.473597473666661

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9501307812237334

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.720214657399945

> <JCHEM_POLAR_SURFACE_AREA>
592.9600000000003

> <JCHEM_REFRACTIVITY>
526.0714999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R)-2-amino-6-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-6-{[(2R)-2-{[(2S)-2-[(2-{[(2R,3S,4R,5R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-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}oxy)phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}hexanoic 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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM  104  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  132  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  133  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+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
HETATM  147  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   58                                                            
CONECT    2   58                                                            
CONECT    3   59                                                            
CONECT    4   60                                                            
CONECT    5   61                                                            
CONECT    6   62                                                            
CONECT    7   63                                                            
CONECT    8   64                                                            
CONECT    9   65                                                            
CONECT   10   66                                                            
CONECT   11   67                                                            
CONECT   12   68                                                            
CONECT   13   69                                                            
CONECT   14   70                                                            
CONECT   15   71                                                            
CONECT   16   72                                                            
CONECT   17   73                                                            
CONECT   18   74                                                            
CONECT   19   30   31                                                       
CONECT   20   32   33                                                       
CONECT   21   34   35                                                       
CONECT   22   36   37                                                       
CONECT   23   38   39                                                       
CONECT   24   40   41                                                       
CONECT   25   42   43                                                       
CONECT   26   44   45                                                       
CONECT   27   46   47                                                       
CONECT   28   48   49                                                       
CONECT   29   50   51                                                       
CONECT   30   19   58                                                       
CONECT   31   19   59                                                       
CONECT   32   20   59  134                                                  
CONECT   33   20   60                                                       
CONECT   34   21   60  135                                                  
CONECT   35   21   61                                                       
CONECT   36   22   61  136                                                  
CONECT   37   22   62                                                       
CONECT   38   23   62  137                                                  
CONECT   39   23   63                                                       
CONECT   40   24   63  138                                                  
CONECT   41   24   64                                                       
CONECT   42   25   64  139                                                  
CONECT   43   25   65                                                       
CONECT   44   26   65  140                                                  
CONECT   45   26   66                                                       
CONECT   46   27   66  141                                                  
CONECT   47   27   67                                                       
CONECT   48   28   67  142                                                  
CONECT   49   28   68                                                       
CONECT   50   29   75                                                       
CONECT   51   29   76                                                       
CONECT   52   53   77                                                       
CONECT   53   52   80                                                       
CONECT   54   55   68  143                                                  
CONECT   55   54  125                                                       
CONECT   56   78  105                                                       
CONECT   57   79  106                                                       
CONECT   58    1    2   30                                                  
CONECT   59    3   31   32                                                  
CONECT   60    4   33   34                                                  
CONECT   61    5   35   36                                                  
CONECT   62    6   37   38                                                  
CONECT   63    7   39   40                                                  
CONECT   64    8   41   42                                                  
CONECT   65    9   43   44                                                  
CONECT   66   10   45   46                                                  
CONECT   67   11   47   48                                                  
CONECT   68   12   49   54                                                  
CONECT   69   13   87   99  144                                             
CONECT   70   14   88   98  145                                             
CONECT   71   15   92  100  146                                             
CONECT   72   16   89  126  147                                             
CONECT   73   17  101  107                                                  
CONECT   74   18  102  108                                                  
CONECT   75   50   93   96  148                                             
CONECT   76   51   90  104  149                                             
CONECT   77   52   91  103  150                                             
CONECT   78   56   83  127  151                                             
CONECT   79   57   85  128  152                                             
CONECT   80   53   97  109                                                  
CONECT   81   84   94  101  153                                             
CONECT   82   86   95  102  154                                             
CONECT   83   78   84  110  155                                             
CONECT   84   81   83  111  156                                             
CONECT   85   79   86  129  157                                             
CONECT   86   82   85  126  158                                             
CONECT   87   69  100  112                                                  
CONECT   88   70  103  113                                                  
CONECT   89   72   98  114                                                  
CONECT   90   76   99  115                                                  
CONECT   91   77  104  116                                                  
CONECT   92   71  117  118                                                  
CONECT   93   75  119  120                                                  
CONECT   94   81  127  129  159                                             
CONECT   95   82  128  130  160                                             
CONECT   96   75                                                            
CONECT   97   80                                                            
CONECT   98   70   89                                                       
CONECT   99   69   90                                                       
CONECT  100   71   87                                                       
CONECT  101   73   81                                                       
CONECT  102   74   82                                                       
CONECT  103   77   88                                                       
CONECT  104   76   91                                                       
CONECT  105   56                                                            
CONECT  106   57                                                            
CONECT  107   73                                                            
CONECT  108   74                                                            
CONECT  109   80                                                            
CONECT  110   83                                                            
CONECT  111   84                                                            
CONECT  112   87                                                            
CONECT  113   88                                                            
CONECT  114   89                                                            
CONECT  115   90                                                            
CONECT  116   91                                                            
CONECT  117   92                                                            
CONECT  118   92                                                            
CONECT  119   93                                                            
CONECT  120   93                                                            
CONECT  121  132                                                            
CONECT  122  132                                                            
CONECT  123  133                                                            
CONECT  124  133                                                            
CONECT  125   55  132                                                       
CONECT  126   72   86                                                       
CONECT  127   78   94                                                       
CONECT  128   79   95                                                       
CONECT  129   85   94                                                       
CONECT  130   95  133                                                       
CONECT  131  132  133                                                       
CONECT  132  121  122  125  131                                             
CONECT  133  123  124  130  131                                             
CONECT  134   32                                                            
CONECT  135   34                                                            
CONECT  136   36                                                            
CONECT  137   38                                                            
CONECT  138   40                                                            
CONECT  139   42                                                            
CONECT  140   44                                                            
CONECT  141   46                                                            
CONECT  142   48                                                            
CONECT  143   54                                                            
CONECT  144   69                                                            
CONECT  145   70                                                            
CONECT  146   71                                                            
CONECT  147   72                                                            
CONECT  148   75                                                            
CONECT  149   76                                                            
CONECT  150   77                                                            
CONECT  151   78                                                            
CONECT  152   79                                                            
CONECT  153   81                                                            
CONECT  154   82                                                            
CONECT  155   83                                                            
CONECT  156   84                                                            
CONECT  157   85                                                            
CONECT  158   86                                                            
CONECT  159   94                                                            
CONECT  160   95                                                            
MASTER        0    0    0    0    0    0    0    0  160    0  322    0
END

Synonyms

Not Available

Molecular Formula

C₉₅H₁₅₇N₉O₂₇P₂

Average Mass

1919.2547

Monoisotopic Mass

1918.066413887

IUPAC Name

(2S,6R)-2-amino-6-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-6-{[(2R)-2-{[(2S)-2-[(2-{[(2R,3S,4R,5R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-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}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}hexanoic acid

Traditional Name

(2S,6R)-2-amino-6-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-6-{[(2R)-2-{[(2S)-2-[(2-{[(2R,3S,4R,5R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-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}oxy)phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}hexanoic acid

CAS Registry Number

Not Available

SMILES

OC[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)OC([H])(OP(O)(=O)OP(O)(=O)OC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)[C@]([H])(N=C(C)O)[C@@]2([H])OC(C)([H])C(O)=N[C@](C)([H])C(O)=N[C@]([H])(CCC(=N)O)C(O)=N[C@]([H])(CCC[C@@](N)([H])C(=O)O)C(O)=N[C@@](C)([H])C(O)=N[C@@](C)([H])C(=O)O)[C@]([H])(N=C(C)O)[C@](O)([H])[C@@]1(O)[H]

InChI Identifier

InChI=1S/C95H157N9O27P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(102-74(18)108)86(85(79(57-106)128-95)129-94-81(101-73(17)107)84(111)83(110)78(56-105)127-94)126-72(16)89(114)98-70(14)88(113)103-77(52-53-80(97)109)91(116)104-76(51-29-50-75(96)93(119)120)90(115)99-69(13)87(112)100-71(15)92(117)118/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,105-106,110-111H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H2,97,109)(H,98,114)(H,99,115)(H,100,112)(H,101,107)(H,102,108)(H,103,113)(H,104,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-54+/t69-,70+,71-,72?,75+,76-,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95?/m1/s1

InChI Key

LKSKDJLUCDKSHW-WJEGFZIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol diphosphate
Polyprenyl phospho carbohydrate
Alpha-oligopeptide
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
Alpha peptide
Saccharolipid
Glutamine or derivatives
N-acyl-alpha-hexosamine
Disaccharide phosphate
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
L-alpha-amino acid
Organic pyrophosphate
Isoprenoid phosphate
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid
Medium-chain fatty acid
Monoalkyl phosphate
Hydroxy fatty acid
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Acetamide
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
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
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	0.0032 g/L	ALOGPS
logP	3.39	ALOGPS
logP	15.47	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	592.96 Å²	ChemAxon
Rotatable Bond Count	64	ChemAxon
Refractivity	526.07 m³·mol⁻¹	ChemAxon
Polarizability	211.43 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	splash10-0ue9-2100320479-674e3b1ef5d838890eee	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7k-3110120934-3f31646d2c856c516a38	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053e-9402310822-24ee84e223ae02fa86f3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2030001469-86998a81a17d1beb247b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-7701001196-3028980a240f858f53e2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6910002003-7b30b267a02c430fc13e	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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

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

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

11953874

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 Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine (MMDBc0030109)

MOL for #<Metabolite:0x00007feca4ca3788>

3D MOL for #<Metabolite:0x00007feca4ca3788>

3D SDF for #<Metabolite:0x00007feca4ca3788>

3D-SDF for #<Metabolite:0x00007feca4ca3788>

PDB for #<Metabolite:0x00007feca4ca3788>

3D PDB for #<Metabolite:0x00007feca4ca3788>

SMILES for #<Metabolite:0x00007feca4ca3788>

INCHI for #<Metabolite:0x00007feca4ca3788>

Structure for #<Metabolite:0x00007feca4ca3788>

3D Structure for #<Metabolite:0x00007feca4ca3788>