MiMeDB: Showing metabocard for KDO2-(palmitoleoyl)-lipid IVA (MMDBc0030196)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:57:55 UTC

Update Date

2022-08-31 17:40:36 UTC

Metabolite ID

MMDBc0030196

Metabolite Identification

Common Name

KDO2-(palmitoleoyl)-lipid IVA

Description

Kdo2-(palmitoleoyl)-lipid iva is a member of the chemical class known as Polysaccharide Phosphates. These are polysaccharides in which a phosphate group is bound to at least one carbohydrate unit. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05311207082D          

164167  0  0  0  0            999 V2000
   14.3231    1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4052    6.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0348    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   12.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929    5.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6087    2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2122    6.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2278    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   12.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074    5.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6087    3.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7642    7.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9728    5.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927   12.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074    6.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3231    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5712    6.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1659    5.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997   12.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3231    4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1232    7.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9109    6.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   13.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    7.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0376    4.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9302    7.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1040    6.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   13.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0363    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0376    5.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7521    5.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7521    6.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0376    7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822    8.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8490    7.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107   13.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0363    9.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0376    7.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2892    7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0421    7.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9177   13.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7508    9.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3231    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8412    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7871    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698   14.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7508   10.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3231    9.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6482    8.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9801    8.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2767   14.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4653   10.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6087    9.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2002    8.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7252    9.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8288   14.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4653   11.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6087   10.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5592    9.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6633   10.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878   15.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1797   12.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6043   18.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9328   17.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2175   16.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736   15.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4776   13.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2648   16.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0072    8.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9182    9.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6357   14.4724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1797   12.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3039   18.5614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5179   16.5251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4566   15.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7498   17.7315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7325   12.6586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7127   15.7971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1454    9.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8942   13.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8942   10.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0152   11.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9947   14.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2424   11.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6087   14.5709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2751   17.7369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2577   17.0814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5395   12.4871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5467   17.3496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9487   16.3165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9058   15.9686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7944   11.7025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537   15.3555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4156   14.3994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4354   11.2609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9241   17.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6209   19.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6238   16.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8758   18.6113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4973   10.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8942   14.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9459   16.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7815   15.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2621    7.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3662    9.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8907   13.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0323   18.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7894   16.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1475   14.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8563   10.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6087   12.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1797   10.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3043   10.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2497   14.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9747   17.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0747   17.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0915   13.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5898   17.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7549   17.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9229   10.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3537    9.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3932    9.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706   13.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0717   16.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8942   11.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05311207082D          

164167  0  0  0  0            999 V2000
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 94162  1  6  0  0  0
 95163  1  6  0  0  0
 96164  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030196

> <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])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C(O)=O)[C@@]([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])(O)CCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1

> <INCHI_KEY>
GUGOELZTMNFFOJ-RLUYZOBBSA-N

> <FORMULA>
C100H182N2O38P2

> <MOLECULAR_WEIGHT>
2082.4532

> <EXACT_MASS>
2081.184582494

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
229.88253007204358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(hexadec-9-enoyloxy)-1-hydroxytetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
18.02620676466666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1880537533171602

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5457710290401554

> <JCHEM_POLAR_SURFACE_AREA>
639.3400000000004

> <JCHEM_REFRACTIVITY>
519.7680999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
87

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(hexadec-9-enoyloxy)-1-hydroxytetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM  101  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM  103  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  129  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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
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+0
HETATM  139  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  141  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  142  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+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
HETATM  161  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  162  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  163  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  164  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5   10                                                            
CONECT    6    1   11                                                       
CONECT    7    2   12                                                       
CONECT    8    3   13                                                       
CONECT    9    4   14                                                       
CONECT   10    5   15                                                       
CONECT   11    6   16                                                       
CONECT   12    7   17                                                       
CONECT   13    8   18                                                       
CONECT   14    9   19                                                       
CONECT   15   10   20                                                       
CONECT   16   11   21                                                       
CONECT   17   12   22                                                       
CONECT   18   13   23                                                       
CONECT   19   14   24                                                       
CONECT   20   15   25                                                       
CONECT   21   16   26                                                       
CONECT   22   17   27                                                       
CONECT   23   18   28                                                       
CONECT   24   19   29                                                       
CONECT   25   20   30                                                       
CONECT   26   21   31                                                       
CONECT   27   22   35                                                       
CONECT   28   23   36                                                       
CONECT   29   24   37                                                       
CONECT   30   25   38                                                       
CONECT   31   26   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   39                                                       
CONECT   35   27   40                                                       
CONECT   36   28   41                                                       
CONECT   37   29   42                                                       
CONECT   38   30   43                                                       
CONECT   39   34   44                                                       
CONECT   40   35   45                                                       
CONECT   41   36   46                                                       
CONECT   42   37   47                                                       
CONECT   43   38   48                                                       
CONECT   44   39   49                                                       
CONECT   45   40   50                                                       
CONECT   46   41   51                                                       
CONECT   47   42   52                                                       
CONECT   48   43   53                                                       
CONECT   49   44   54                                                       
CONECT   50   45   55                                                       
CONECT   51   46   56                                                       
CONECT   52   47   57                                                       
CONECT   53   48   58                                                       
CONECT   54   49   59                                                       
CONECT   55   50   70                                                       
CONECT   56   51   71                                                       
CONECT   57   52   72                                                       
CONECT   58   53   73                                                       
CONECT   59   54   82                                                       
CONECT   60   70   80                                                       
CONECT   61   71   83                                                       
CONECT   62   72   84                                                       
CONECT   63   73   81                                                       
CONECT   64   74  100                                                       
CONECT   65   77   99                                                       
CONECT   66   75  103                                                       
CONECT   67   76  104                                                       
CONECT   68   78  129                                                       
CONECT   69   79  130                                                       
CONECT   70   55   60  105  143                                             
CONECT   71   56   61  106  144                                             
CONECT   72   57   62  107  145                                             
CONECT   73   58   63  131  146                                             
CONECT   74   64   87  108  147                                             
CONECT   75   66   90  109  148                                             
CONECT   76   67   91  110  149                                             
CONECT   77   65   88  136  150                                             
CONECT   78   68   89  132  151                                             
CONECT   79   69   92  133  152                                             
CONECT   80   60  101  111                                                  
CONECT   81   63  102  112                                                  
CONECT   82   59  113  131                                                  
CONECT   83   61  114  134                                                  
CONECT   84   62  115  135                                                  
CONECT   85   93   96  101  153                                             
CONECT   86   94   95  102  154                                             
CONECT   87   74   90  116  155                                             
CONECT   88   77   91  117  156                                             
CONECT   89   78   93  118  157                                             
CONECT   90   75   87  138  158                                             
CONECT   91   76   88  137  159                                             
CONECT   92   79   94  139  160                                             
CONECT   93   85   89  134  161                                             
CONECT   94   86   92  135  162                                             
CONECT   95   86  129  133  163                                             
CONECT   96   85  132  140  164                                             
CONECT   97   99  119  120                                                  
CONECT   98  100  121  122                                                  
CONECT   99   65   97  130  137                                             
CONECT  100   64   98  136  138                                             
CONECT  101   80   85                                                       
CONECT  102   81   86                                                       
CONECT  103   66                                                            
CONECT  104   67                                                            
CONECT  105   70                                                            
CONECT  106   71                                                            
CONECT  107   72                                                            
CONECT  108   74                                                            
CONECT  109   75                                                            
CONECT  110   76                                                            
CONECT  111   80                                                            
CONECT  112   81                                                            
CONECT  113   82                                                            
CONECT  114   83                                                            
CONECT  115   84                                                            
CONECT  116   87                                                            
CONECT  117   88                                                            
CONECT  118   89                                                            
CONECT  119   97                                                            
CONECT  120   97                                                            
CONECT  121   98                                                            
CONECT  122   98                                                            
CONECT  123  141                                                            
CONECT  124  141                                                            
CONECT  125  141                                                            
CONECT  126  142                                                            
CONECT  127  142                                                            
CONECT  128  142                                                            
CONECT  129   68   95                                                       
CONECT  130   69   99                                                       
CONECT  131   73   82                                                       
CONECT  132   78   96                                                       
CONECT  133   79   95                                                       
CONECT  134   83   93                                                       
CONECT  135   84   94                                                       
CONECT  136   77  100                                                       
CONECT  137   91   99                                                       
CONECT  138   90  100                                                       
CONECT  139   92  141                                                       
CONECT  140   96  142                                                       
CONECT  141  123  124  125  139                                             
CONECT  142  126  127  128  140                                             
CONECT  143   70                                                            
CONECT  144   71                                                            
CONECT  145   72                                                            
CONECT  146   73                                                            
CONECT  147   74                                                            
CONECT  148   75                                                            
CONECT  149   76                                                            
CONECT  150   77                                                            
CONECT  151   78                                                            
CONECT  152   79                                                            
CONECT  153   85                                                            
CONECT  154   86                                                            
CONECT  155   87                                                            
CONECT  156   88                                                            
CONECT  157   89                                                            
CONECT  158   90                                                            
CONECT  159   91                                                            
CONECT  160   92                                                            
CONECT  161   93                                                            
CONECT  162   94                                                            
CONECT  163   95                                                            
CONECT  164   96                                                            
MASTER        0    0    0    0    0    0    0    0  164    0  334    0
END

Synonyms

Not Available

Molecular Formula

C₁₀₀H₁₈₂N₂O₃₈P₂

Average Mass

2082.4532

Monoisotopic Mass

2081.184582494

IUPAC Name

(2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(hexadec-9-enoyloxy)-1-hydroxytetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid

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])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C(O)=O)[C@@]([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])(O)CCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1

InChI Key

GUGOELZTMNFFOJ-RLUYZOBBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Oligosaccharide phosphate
Oligosaccharide
Saccharolipid
Pentacarboxylic acid or derivatives
Hexose phosphate
N-acyl-alpha-hexosamine
C-glucuronide
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Ketal
Monoalkyl phosphate
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Alkyl phosphate
Pyran
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Hydroxy acid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.037 g/L	ALOGPS
logP	3.82	ALOGPS
logP	18.03	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	0.55	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	639.34 Å²	ChemAxon
Rotatable Bond Count	87	ChemAxon
Refractivity	519.77 m³·mol⁻¹	ChemAxon
Polarizability	229.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019266	a-Kdo-(2->4)-a-Kdo-(2->6)-lipid IVA	KDO2-(palmitoleoyl)-lipid IVA	Lipid A biosynthesis palmitoleoyltransferase	Synthesis	PathBank	31602464
MMDBr0019267	KDO2-(palmitoleoyl)-lipid IVA	KDO2-lipid A, cold adapted	Lipid A biosynthesis myristoyltransferase	Synthesis	PathBank	31602464

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 KDO2-(palmitoleoyl)-lipid IVA (MMDBc0030196)

MOL for #<Metabolite:0x000055e8c8f64968>

3D MOL for #<Metabolite:0x000055e8c8f64968>

3D SDF for #<Metabolite:0x000055e8c8f64968>

3D-SDF for #<Metabolite:0x000055e8c8f64968>

PDB for #<Metabolite:0x000055e8c8f64968>

3D PDB for #<Metabolite:0x000055e8c8f64968>

SMILES for #<Metabolite:0x000055e8c8f64968>

INCHI for #<Metabolite:0x000055e8c8f64968>

Structure for #<Metabolite:0x000055e8c8f64968>

3D Structure for #<Metabolite:0x000055e8c8f64968>