MiMeDB: Showing metabocard for Phospho-heptosyl-heptosyl-kdo2-lipidA (MMDBc0031670)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:43:41 UTC

Update Date

2022-08-31 18:22:57 UTC

Metabolite ID

MMDBc0031670

Metabolite Identification

Common Name

Phospho-heptosyl-heptosyl-kdo2-lipidA

Description

Phospho-heptosyl-heptosyl-kdo2-lipida belongs to the class of Hexose Oligosaccharides. These are oligosaccharides in which the saccharide units are hexoses. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218182D          

217222  0  0  0  0            999 V2000
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M  CHG  8 138  -1 139  -1 151  -1 153  -1 154  -1 155  -1 157  -1 158  -1
M  END


  Mrv0541 08141218182D          

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 83186  1  6  0  0  0
 84187  1  1  0  0  0
188 85  1  0  0  0  0
 86189  1  6  0  0  0
190 87  1  0  0  0  0
 88191  1  1  0  0  0
 89192  1  1  0  0  0
 90193  1  6  0  0  0
 91194  1  1  0  0  0
 92195  1  6  0  0  0
 99196  1  6  0  0  0
100197  1  1  0  0  0
198101  1  0  0  0  0
102199  1  6  0  0  0
103200  1  6  0  0  0
104201  1  6  0  0  0
105202  1  6  0  0  0
106203  1  1  0  0  0
204107  1  0  0  0  0
205108  1  0  0  0  0
206109  1  0  0  0  0
110207  1  6  0  0  0
111208  1  6  0  0  0
112209  1  1  0  0  0
113210  1  1  0  0  0
114211  1  6  0  0  0
115212  1  1  0  0  0
116213  1  1  0  0  0
117214  1  6  0  0  0
118215  1  6  0  0  0
216119  1  0  0  0  0
217120  1  0  0  0  0
M  CHG  8 138  -1 139  -1 151  -1 153  -1 154  -1 155  -1 157  -1 158  -1
M  END
> <DATABASE_ID>
MMDBc0031670

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C([O-])=O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C124H227N2O54P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)166-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)170-114-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)165-95(140)67-61-55-49-43-36-30-24-18-12-6)117(163-79-91-102(145)113(169-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(167-91)180-183(160,161)162)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)168-92(112(114)178-181(154,155)156)80-164-123(121(150)151)74-90(175-124(122(152)153)73-85(133)101(144)108(176-124)87(135)76-128)111(110(177-123)89(137)78-130)173-120-106(149)115(105(148)107(171-120)86(134)75-127)174-119-104(147)103(146)116(179-182(157,158)159)109(172-119)88(136)77-129/h81-92,99-120,127-137,144-149H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,150,151)(H,152,153)(H2,154,155,156)(H2,157,158,159)(H2,160,161,162)/p-8/t81-,82-,83-,84-,85?,86+,87?,88+,89-,90-,91-,92-,99-,100-,101?,102-,103-,104+,105-,106+,107?,108?,109?,110-,111-,112-,113-,114-,115+,116+,117-,118-,119?,120?,123-,124?/m1/s1

> <INCHI_KEY>
XNYUHCDJIRFEJF-LIOVHSHWSA-F

> <FORMULA>
C124H219N2O54P3

> <MOLECULAR_WEIGHT>
2694.9679

> <EXACT_MASS>
2693.366504142

> <JCHEM_ACCEPTOR_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
288.40668169674666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
-8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
17.715863127

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
0.8735610923576189

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.38263645803619006

> <JCHEM_POLAR_SURFACE_AREA>
913.3400000000003

> <JCHEM_REFRACTIVITY>
690.5494000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
108

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
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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
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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
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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
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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
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HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
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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
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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
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HETATM   51  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
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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
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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
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HETATM  100  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  125  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
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HETATM  127  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
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HETATM  137  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  139  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  140  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  150  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  152  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  153  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  154  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  155  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  156  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  157  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  158  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM  159  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  160  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  161  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  162  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  163  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  164  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  165  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  166  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  167  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  168  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  169  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  170  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  171  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  172  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  173  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  174  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  175  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  176  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  177  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  178  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  179  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  180  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  181  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  182  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  183  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  184  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  185  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  186  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  187  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  188  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  189  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  190  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  191  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  192  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  193  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  194  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  195  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  196  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  197  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  198  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  199  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  200  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  201  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  202  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  203  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  204  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  205  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  206  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  207  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  208  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  209  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  210  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  211  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  212  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  213  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  214  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  215  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  216  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  217  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   12                                                            
CONECT    7    1   13                                                       
CONECT    8    2   14                                                       
CONECT    9    3   15                                                       
CONECT   10    4   16                                                       
CONECT   11    5   17                                                       
CONECT   12    6   18                                                       
CONECT   13    7   19                                                       
CONECT   14    8   20                                                       
CONECT   15    9   21                                                       
CONECT   16   10   22                                                       
CONECT   17   11   23                                                       
CONECT   18   12   24                                                       
CONECT   19   13   25                                                       
CONECT   20   14   26                                                       
CONECT   21   15   27                                                       
CONECT   22   16   28                                                       
CONECT   23   17   29                                                       
CONECT   24   18   30                                                       
CONECT   25   19   31                                                       
CONECT   26   20   32                                                       
CONECT   27   21   33                                                       
CONECT   28   22   34                                                       
CONECT   29   23   35                                                       
CONECT   30   24   36                                                       
CONECT   31   25   37                                                       
CONECT   32   26   39                                                       
CONECT   33   27   40                                                       
CONECT   34   28   41                                                       
CONECT   35   29   42                                                       
CONECT   36   30   43                                                       
CONECT   37   31   38                                                       
CONECT   38   37   44                                                       
CONECT   39   32   45                                                       
CONECT   40   33   46                                                       
CONECT   41   34   47                                                       
CONECT   42   35   48                                                       
CONECT   43   36   49                                                       
CONECT   44   38   50                                                       
CONECT   45   39   51                                                       
CONECT   46   40   52                                                       
CONECT   47   41   53                                                       
CONECT   48   42   54                                                       
CONECT   49   43   55                                                       
CONECT   50   44   56                                                       
CONECT   51   45   57                                                       
CONECT   52   46   58                                                       
CONECT   53   47   59                                                       
CONECT   54   48   60                                                       
CONECT   55   49   61                                                       
CONECT   56   50   62                                                       
CONECT   57   51   63                                                       
CONECT   58   52   64                                                       
CONECT   59   53   65                                                       
CONECT   60   54   66                                                       
CONECT   61   55   67                                                       
CONECT   62   56   68                                                       
CONECT   63   57   81                                                       
CONECT   64   58   82                                                       
CONECT   65   59   83                                                       
CONECT   66   60   84                                                       
CONECT   67   61   95                                                       
CONECT   68   62   96                                                       
CONECT   69   81   93                                                       
CONECT   70   82   97                                                       
CONECT   71   83   94                                                       
CONECT   72   84   98                                                       
CONECT   73   85  124                                                       
CONECT   74   90  123                                                       
CONECT   75   86  127                                                       
CONECT   76   87  128                                                       
CONECT   77   88  129                                                       
CONECT   78   89  130                                                       
CONECT   79   91  163                                                       
CONECT   80   92  164                                                       
CONECT   81   63   69  131  184                                             
CONECT   82   64   70  132  185                                             
CONECT   83   65   71  165  186                                             
CONECT   84   66   72  166  187                                             
CONECT   85   73  101  133  188                                             
CONECT   86   75  107  134  189                                             
CONECT   87   76  108  135  190                                             
CONECT   88   77  109  136  191                                             
CONECT   89   78  110  137  192                                             
CONECT   90   74  111  175  193                                             
CONECT   91   79  102  167  194                                             
CONECT   92   80  112  168  195                                             
CONECT   93   69  125  138                                                  
CONECT   94   71  126  139                                                  
CONECT   95   67  140  165                                                  
CONECT   96   68  141  166                                                  
CONECT   97   70  142  169                                                  
CONECT   98   72  143  170                                                  
CONECT   99  113  118  125  196                                             
CONECT  100  114  117  126  197                                             
CONECT  101   85  108  144  198                                             
CONECT  102   91  113  145  199                                             
CONECT  103  104  116  146  200                                             
CONECT  104  103  119  147  201                                             
CONECT  105  107  115  148  202                                             
CONECT  106  115  120  149  203                                             
CONECT  107   86  105  171  204                                             
CONECT  108   87  101  176  205                                             
CONECT  109   88  116  172  206                                             
CONECT  110   89  111  177  207                                             
CONECT  111   90  110  173  208                                             
CONECT  112   92  114  178  209                                             
CONECT  113   99  102  169  210                                             
CONECT  114  100  112  170  211                                             
CONECT  115  105  106  174  212                                             
CONECT  116  103  109  179  213                                             
CONECT  117  100  163  168  214                                             
CONECT  118   99  167  180  215                                             
CONECT  119  104  172  174  216                                             
CONECT  120  106  171  173  217                                             
CONECT  121  123  150  151                                                  
CONECT  122  124  152  153                                                  
CONECT  123   74  121  164  177                                             
CONECT  124   73  122  175  176                                             
CONECT  125   93   99                                                       
CONECT  126   94  100                                                       
CONECT  127   75                                                            
CONECT  128   76                                                            
CONECT  129   77                                                            
CONECT  130   78                                                            
CONECT  131   81                                                            
CONECT  132   82                                                            
CONECT  133   85                                                            
CONECT  134   86                                                            
CONECT  135   87                                                            
CONECT  136   88                                                            
CONECT  137   89                                                            
CONECT  138   93                                                            
CONECT  139   94                                                            
CONECT  140   95                                                            
CONECT  141   96                                                            
CONECT  142   97                                                            
CONECT  143   98                                                            
CONECT  144  101                                                            
CONECT  145  102                                                            
CONECT  146  103                                                            
CONECT  147  104                                                            
CONECT  148  105                                                            
CONECT  149  106                                                            
CONECT  150  121                                                            
CONECT  151  121                                                            
CONECT  152  122                                                            
CONECT  153  122                                                            
CONECT  154  181                                                            
CONECT  155  181                                                            
CONECT  156  181                                                            
CONECT  157  182                                                            
CONECT  158  182                                                            
CONECT  159  182                                                            
CONECT  160  183                                                            
CONECT  161  183                                                            
CONECT  162  183                                                            
CONECT  163   79  117                                                       
CONECT  164   80  123                                                       
CONECT  165   83   95                                                       
CONECT  166   84   96                                                       
CONECT  167   91  118                                                       
CONECT  168   92  117                                                       
CONECT  169   97  113                                                       
CONECT  170   98  114                                                       
CONECT  171  107  120                                                       
CONECT  172  109  119                                                       
CONECT  173  111  120                                                       
CONECT  174  115  119                                                       
CONECT  175   90  124                                                       
CONECT  176  108  124                                                       
CONECT  177  110  123                                                       
CONECT  178  112  181                                                       
CONECT  179  116  182                                                       
CONECT  180  118  183                                                       
CONECT  181  154  155  156  178                                             
CONECT  182  157  158  159  179                                             
CONECT  183  160  161  162  180                                             
CONECT  184   81                                                            
CONECT  185   82                                                            
CONECT  186   83                                                            
CONECT  187   84                                                            
CONECT  188   85                                                            
CONECT  189   86                                                            
CONECT  190   87                                                            
CONECT  191   88                                                            
CONECT  192   89                                                            
CONECT  193   90                                                            
CONECT  194   91                                                            
CONECT  195   92                                                            
CONECT  196   99                                                            
CONECT  197  100                                                            
CONECT  198  101                                                            
CONECT  199  102                                                            
CONECT  200  103                                                            
CONECT  201  104                                                            
CONECT  202  105                                                            
CONECT  203  106                                                            
CONECT  204  107                                                            
CONECT  205  108                                                            
CONECT  206  109                                                            
CONECT  207  110                                                            
CONECT  208  111                                                            
CONECT  209  112                                                            
CONECT  210  113                                                            
CONECT  211  114                                                            
CONECT  212  115                                                            
CONECT  213  116                                                            
CONECT  214  117                                                            
CONECT  215  118                                                            
CONECT  216  119                                                            
CONECT  217  120                                                            
MASTER        0    0    0    0    0    0    0    0  217    0  444    0
END

Synonyms

Value

Source

2-{[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-4-yl]oxy}-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid

Generator

Molecular Formula

C₁₂₄H₂₁₉N₂O₅₄P₃

Average Mass

2694.9679

Monoisotopic Mass

2693.366504142

IUPAC Name

(2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C([O-])=O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C124H227N2O54P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)166-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)170-114-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)165-95(140)67-61-55-49-43-36-30-24-18-12-6)117(163-79-91-102(145)113(169-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(167-91)180-183(160,161)162)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)168-92(112(114)178-181(154,155)156)80-164-123(121(150)151)74-90(175-124(122(152)153)73-85(133)101(144)108(176-124)87(135)76-128)111(110(177-123)89(137)78-130)173-120-106(149)115(105(148)107(171-120)86(134)75-127)174-119-104(147)103(146)116(179-182(157,158)159)109(172-119)88(136)77-129/h81-92,99-120,127-137,144-149H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,150,151)(H,152,153)(H2,154,155,156)(H2,157,158,159)(H2,160,161,162)/p-8/t81-,82-,83-,84-,85?,86+,87?,88+,89-,90-,91-,92-,99-,100-,101?,102-,103-,104+,105-,106+,107?,108?,109?,110-,111-,112-,113-,114-,115+,116+,117-,118-,119?,120?,123-,124?/m1/s1

InChI Key

XNYUHCDJIRFEJF-LIOVHSHWSA-F

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Oligosaccharide phosphate
Oligosaccharide
Hexacarboxylic acid or derivatives
Saccharolipid
Acylaminosugar
Hexose phosphate
N-acyl-alpha-hexosamine
Fatty acyl glycoside
C-glucuronide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Ketal
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Alkyl phosphate
Pyran
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
N-acyl-amine
Hydroxy acid
Fatty amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	3.58	ALOGPS
logP	17.72	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	0.38	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	49	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	913.34 Å²	ChemAxon
Rotatable Bond Count	108	ChemAxon
Refractivity	690.55 m³·mol⁻¹	ChemAxon
Polarizability	288.41 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (retained)	2025-10-23	867.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	309.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	2278.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	2341.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	2056.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	87.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (retained)	2025-10-23	10453.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1064.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (void)	2025-10-23	458.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1235.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	28.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	233.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	634.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	99.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	137.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	917.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	1426.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	5065.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	3798.0

Retention Indices

Not Available

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

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Lipopolysaccharide Biosynthesis		Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Klebsiella pneumoniae Salmonella enterica Citrobacter koseri Proteus mirabilis Shigella boydii Sodalis glossinidius Escherichia albertii Bacteroides fluxus Klebsiella variicola Actinobacillus pleuropneumoniae serovar 3 str. JL03 Citrobacter koseri ATCC BAA-895 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli O127:H6 str. E2348/69 Escherichia coli ED1a Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Pseudomonas fluorescens Pf0-1 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Bacteroides fluxus YIT 12057 Laribacter hongkongensis Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Escherichia albertii TW07627 Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Tatumella ptyseos Tatumella ptyseos ATCC 33301 Hafnia alvei Hafnia alvei ATCC 51873 Providencia rustigianii DSM 4541 Serratia marcescens subsp. marcescens Db11 Klebsiella aerogenes KCTC 2190 Citrobacter rodentium ICC168 Cronobacter turicensis z3032 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Methylobacillus flagellatus KT Sodalis glossinidius str. 'morsitans' Psychromonas ingrahamii 37 Salmonella enterica subsp. enterica serovar Paratyphi A str. Klebsiella michiganensis KCTC 1686

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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 feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	159	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	16	Pig ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	88	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	92	Human feces; Human appendix biopsy; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	8	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

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

Showing metabocard for Phospho-heptosyl-heptosyl-kdo2-lipidA (MMDBc0031670)

MOL for #<Metabolite:0x00007f9ab678d0e0>

3D MOL for #<Metabolite:0x00007f9ab678d0e0>

3D SDF for #<Metabolite:0x00007f9ab678d0e0>

3D-SDF for #<Metabolite:0x00007f9ab678d0e0>

PDB for #<Metabolite:0x00007f9ab678d0e0>

3D PDB for #<Metabolite:0x00007f9ab678d0e0>

SMILES for #<Metabolite:0x00007f9ab678d0e0>

INCHI for #<Metabolite:0x00007f9ab678d0e0>

Structure for #<Metabolite:0x00007f9ab678d0e0>

3D Structure for #<Metabolite:0x00007f9ab678d0e0>