MiMeDB: Showing metabocard for beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-O-P-Glu-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055762)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:04:39 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055762

Metabolite Identification

Common Name

beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-O-P-Glu-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate

Description

Based on a literature review very few articles have been published on CHEBI:143132.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222042D          

160161  0  0  1  0            999 V2000
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124 56  1  0  0  0  0
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126 78  1  0  0  0  0
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132117  1  0  0  0  0
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132119  2  0  0  0  0
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133131  1  0  0  0  0
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134123  2  0  0  0  0
134130  1  0  0  0  0
134131  1  0  0  0  0
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136 35  1  0  0  0  0
137 37  1  0  0  0  0
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141 45  1  0  0  0  0
142 47  1  0  0  0  0
143 49  1  0  0  0  0
144 54  1  0  0  0  0
 70145  1  1  0  0  0
 71146  1  1  0  0  0
 72147  1  6  0  0  0
 73148  1  6  0  0  0
 76149  1  1  0  0  0
 77150  1  1  0  0  0
 78151  1  6  0  0  0
 79152  1  6  0  0  0
 81153  1  1  0  0  0
 82154  1  1  0  0  0
 83155  1  1  0  0  0
 84156  1  6  0  0  0
 85157  1  1  0  0  0
 86158  1  6  0  0  0
 93159  1  6  0  0  0
 94160  1  1  0  0  0
M  CHG  4 105  -1 106  -1 107  -1 110  -1
M  END


  Mrv1652306172222042D          

160161  0  0  1  0            999 V2000
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129 92  1  0  0  0  0
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132117  1  0  0  0  0
132118  1  0  0  0  0
132119  2  0  0  0  0
132129  1  0  0  0  0
133120  1  0  0  0  0
133121  2  0  0  0  0
133124  1  0  0  0  0
133131  1  0  0  0  0
134122  1  0  0  0  0
134123  2  0  0  0  0
134130  1  0  0  0  0
134131  1  0  0  0  0
135 33  1  0  0  0  0
136 35  1  0  0  0  0
137 37  1  0  0  0  0
138 39  1  0  0  0  0
139 41  1  0  0  0  0
140 43  1  0  0  0  0
141 45  1  0  0  0  0
142 47  1  0  0  0  0
143 49  1  0  0  0  0
144 54  1  0  0  0  0
 70145  1  1  0  0  0
 71146  1  1  0  0  0
 72147  1  6  0  0  0
 73148  1  6  0  0  0
 76149  1  1  0  0  0
 77150  1  1  0  0  0
 78151  1  6  0  0  0
 79152  1  6  0  0  0
 81153  1  1  0  0  0
 82154  1  1  0  0  0
 83155  1  1  0  0  0
 84156  1  6  0  0  0
 85157  1  1  0  0  0
 86158  1  6  0  0  0
 93159  1  6  0  0  0
 94160  1  1  0  0  0
M  CHG  4 105  -1 106  -1 107  -1 110  -1
M  END
> <DATABASE_ID>
MMDBc0055762

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C94H157N8O29P3/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)54-56-124-133(120,121)131-134(122,123)130-94-82(100-75(18)106)86(85(79(58-104)127-94)128-93-81(99-74(17)105)84(109)83(108)78(57-103)126-93)125-73(16)89(112)96-71(14)88(111)102-77(92(116)129-132(117,118)119)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,120,121)(H,122,123)(H2,117,118,119)/p-4/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1

> <INCHI_KEY>
YVDOHCYUJLXIMH-OVTFQNCVSA-J

> <FORMULA>
C94H153N8O29P3

> <MOLECULAR_WEIGHT>
1952.208

> <EXACT_MASS>
1950.997826252

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
287

> <JCHEM_AVERAGE_POLARIZABILITY>
205.11287381626875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-N-[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-5-oxo-5-(phosphonooxy)pentanecarboximidate

> <JCHEM_LOGP>
15.117131218666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8037898298442019

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0665103484093001

> <JCHEM_POLAR_SURFACE_AREA>
606.7300000000002

> <JCHEM_REFRACTIVITY>
560.8437000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
65

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N-[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy([hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-5-oxo-5-(phosphonooxy)pentanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.677 -28.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.009 -33.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.342 -37.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.675 -42.350   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006 -40.040   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.341 -35.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006 -30.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.342   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.677   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.342 -34.650   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.675 -39.270   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674 -41.580   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.674 -36.960   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.674 -32.340   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.676 -30.800   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.008 -35.420   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.675 -37.730   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.341 -40.040   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.007 -42.350   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.674 -40.040   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.340 -37.730   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.674 -35.420   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.007   8.470   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.674   9.240   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      37.343  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      34.676 -32.340   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.008 -36.960   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      29.341 -41.580   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      25.340 -39.270   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      28.007 -34.650   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.340 -30.030   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      38.677   2.310   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      29.341   9.240   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      37.343  -3.080   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      33.342  -2.310   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      37.343   0.000   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      38.677  -2.310   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      38.677  -0.770   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      32.008   0.000   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      29.341  10.780   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      36.009  -0.770   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   95  N   UNK     0      16.004   9.240   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0      32.008   4.620   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      21.339   6.160   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      20.005   2.310   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0      37.343   1.540   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      29.341   0.000   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0      24.006   9.240   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0      30.675   8.470   0.000  0.00  0.00           N+0
HETATM  103  O   UNK     0      38.677  -5.390   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      34.676  -4.620   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      40.010   1.540   0.000  0.00  0.00           O-1
HETATM  106  O   UNK     0      28.007  -2.310   0.000  0.00  0.00           O-1
HETATM  107  O   UNK     0      25.340   6.930   0.000  0.00  0.00           O-1
HETATM  108  O   UNK     0      40.010  -3.080   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      40.010   0.000   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      18.672   4.620   0.000  0.00  0.00           O-1
HETATM  111  O   UNK     0      29.341   6.160   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      34.676   4.620   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      24.006   6.160   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      28.007  11.550   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      29.135  13.090   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      30.675  14.630   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      32.215  13.090   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      28.777  -8.264   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      27.237  -5.596   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      30.881  -4.620   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      27.801  -4.620   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      26.674  -7.700   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      32.008   1.540   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      36.009  -2.310   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      32.008  -3.080   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      34.676   0.000   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      30.675  11.550   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      29.341  -3.080   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      29.341  -6.160   0.000  0.00  0.00           O+0
HETATM  132  P   UNK     0      30.675  13.090   0.000  0.00  0.00           P+0
HETATM  133  P   UNK     0      28.007  -6.930   0.000  0.00  0.00           P+0
HETATM  134  P   UNK     0      29.341  -4.620   0.000  0.00  0.00           P+0
HETATM  135  H   UNK     0      32.008 -32.340   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0      29.341 -36.960   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      28.007 -43.890   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0      24.006 -36.960   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0      29.341 -32.340   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0      24.006 -27.720   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0      29.341 -23.100   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0      24.006 -18.480   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      29.341 -13.860   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0      24.006  -9.240   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0      21.339   3.080   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0      32.008   7.700   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0      17.338   0.770   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0      34.676   3.080   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0      21.339   7.700   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0      28.007  10.010   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0      38.677  -3.850   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0      34.676  -1.540   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0      38.677   0.770   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0      30.675   0.770   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0      40.010  -1.540   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0      37.343  -1.540   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0      33.342   0.770   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0      32.008  -1.540   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0      36.009   0.770   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0      29.341  -1.540   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  135                                                  
CONECT   34   22   61                                                       
CONECT   35   23   61  136                                                  
CONECT   36   23   62                                                       
CONECT   37   24   62  137                                                  
CONECT   38   24   63                                                       
CONECT   39   25   63  138                                                  
CONECT   40   25   64                                                       
CONECT   41   26   64  139                                                  
CONECT   42   26   65                                                       
CONECT   43   27   65  140                                                  
CONECT   44   27   66                                                       
CONECT   45   28   66  141                                                  
CONECT   46   28   67                                                       
CONECT   47   29   67  142                                                  
CONECT   48   29   68                                                       
CONECT   49   30   68  143                                                  
CONECT   50   30   69                                                       
CONECT   51   19   76                                                       
CONECT   52   53   77                                                       
CONECT   53   52   80                                                       
CONECT   54   56   69  144                                                  
CONECT   55   20   95                                                       
CONECT   56   54  124                                                       
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  145                                             
CONECT   71   14   88   96  146                                             
CONECT   72   15   91   98  147                                             
CONECT   73   16   89  125  148                                             
CONECT   74   17   99  105                                                  
CONECT   75   18  100  106                                                  
CONECT   76   51   90  101  149                                             
CONECT   77   52   92  102  150                                             
CONECT   78   57   83  126  151                                             
CONECT   79   58   85  127  152                                             
CONECT   80   53  101  107                                                  
CONECT   81   84   93   99  153                                             
CONECT   82   86   94  100  154                                             
CONECT   83   78   84  108  155                                             
CONECT   84   81   83  109  156                                             
CONECT   85   79   86  128  157                                             
CONECT   86   82   85  125  158                                             
CONECT   87   70   98  110                                                  
CONECT   88   71  102  111                                                  
CONECT   89   73   96  112                                                  
CONECT   90   76   97  113                                                  
CONECT   91   72  114  115                                                  
CONECT   92   77  116  129                                                  
CONECT   93   81  126  128  159                                             
CONECT   94   82  127  130  160                                             
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   76   80                                                       
CONECT  102   77   88                                                       
CONECT  103   57                                                            
CONECT  104   58                                                            
CONECT  105   74                                                            
CONECT  106   75                                                            
CONECT  107   80                                                            
CONECT  108   83                                                            
CONECT  109   84                                                            
CONECT  110   87                                                            
CONECT  111   88                                                            
CONECT  112   89                                                            
CONECT  113   90                                                            
CONECT  114   91                                                            
CONECT  115   91                                                            
CONECT  116   92                                                            
CONECT  117  132                                                            
CONECT  118  132                                                            
CONECT  119  132                                                            
CONECT  120  133                                                            
CONECT  121  133                                                            
CONECT  122  134                                                            
CONECT  123  134                                                            
CONECT  124   56  133                                                       
CONECT  125   73   86                                                       
CONECT  126   78   93                                                       
CONECT  127   79   94                                                       
CONECT  128   85   93                                                       
CONECT  129   92  132                                                       
CONECT  130   94  134                                                       
CONECT  131  133  134                                                       
CONECT  132  117  118  119  129                                             
CONECT  133  120  121  124  131                                             
CONECT  134  122  123  130  131                                             
CONECT  135   33                                                            
CONECT  136   35                                                            
CONECT  137   37                                                            
CONECT  138   39                                                            
CONECT  139   41                                                            
CONECT  140   43                                                            
CONECT  141   45                                                            
CONECT  142   47                                                            
CONECT  143   49                                                            
CONECT  144   54                                                            
CONECT  145   70                                                            
CONECT  146   71                                                            
CONECT  147   72                                                            
CONECT  148   73                                                            
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   93                                                            
CONECT  160   94                                                            
MASTER        0    0    0    0    0    0    0    0  160    0  322    0
END

Synonyms

Not Available

Molecular Formula

C₉₄H₁₅₃N₈O₂₉P₃

Average Mass

1952.208

Monoisotopic Mass

1950.997826252

IUPAC Name

(4R)-N-[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-5-oxo-5-(phosphonooxy)pentanecarboximidate

Traditional Name

(4R)-N-[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy([hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-5-oxo-5-(phosphonooxy)pentanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[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])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC([O-])=N[C@@]([H])(CCCCN)C(O)=N[C@]([H])(C)C([O-])=N[C@]([H])(C)C(O)=O)C(=O)OP(O)(O)=O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C94H157N8O29P3/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)54-56-124-133(120,121)131-134(122,123)130-94-82(100-75(18)106)86(85(79(58-104)127-94)128-93-81(99-74(17)105)84(109)83(108)78(57-103)126-93)125-73(16)89(112)96-71(14)88(111)102-77(92(116)129-132(117,118)119)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,120,121)(H,122,123)(H2,117,118,119)/p-4/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1

InChI Key

YVDOHCYUJLXIMH-OVTFQNCVSA-J

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	15.12	ChemAxon
pKa (Strongest Acidic)	1.07	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	606.73 Å²	ChemAxon
Rotatable Bond Count	65	ChemAxon
Refractivity	560.84 m³·mol⁻¹	ChemAxon
Polarizability	205.11 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

Not Available

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	Firmicutes	3	Human

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

135398022

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-O-P-Glu-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055762)

MOL for #<Metabolite:0x00007fdb12e1fda8>

3D MOL for #<Metabolite:0x00007fdb12e1fda8>

3D SDF for #<Metabolite:0x00007fdb12e1fda8>

3D-SDF for #<Metabolite:0x00007fdb12e1fda8>

PDB for #<Metabolite:0x00007fdb12e1fda8>

3D PDB for #<Metabolite:0x00007fdb12e1fda8>

SMILES for #<Metabolite:0x00007fdb12e1fda8>

INCHI for #<Metabolite:0x00007fdb12e1fda8>

Structure for #<Metabolite:0x00007fdb12e1fda8>

3D Structure for #<Metabolite:0x00007fdb12e1fda8>