MiMeDB: Showing metabocard for (9Z)-Hexadec-9-enoyl-KDO2-lipid IV(A) (MMDBc0031959)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:56:35 UTC

Update Date

2022-08-31 18:26:50 UTC

Metabolite ID

MMDBc0031959

Metabolite Identification

Common Name

(9Z)-Hexadec-9-enoyl-KDO2-lipid IV(A)

Description

(9Z)-hexadec-9-enoyl-[acyl-carrier protein]:KDO2-lipid IV(A) O-palmitoleoyltransferase (EC: 2.3.1.242) is an enzyme that catalyzes the chemical reaction Hexadecenoyl-[acyl-carrier protein] + Di[3-deoxy-D-manno-octulosonyl]-lipid IV(A) <=> (9Z)-Hexadec-9-enoyl-KDO2-lipid IV(A) + Acyl-carrier protein in E. coli (KEGG).

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533007211515472D          
 
142145  0  0  1  0            999 V2000
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M  END

 
  Mrv1533007211515472D          
 
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138139  1  0  0  0  0
139140  1  0  0  0  0
140141  1  0  0  0  0
141142  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031959

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[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@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OC(=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)/b32-31-/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-MHGVWHNGSA-N

> <FORMULA>
C100H182N2O38P2

> <MOLECULAR_WEIGHT>
2082.48

> <EXACT_MASS>
2081.184583424

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
324

> <JCHEM_AVERAGE_POLARIZABILITY>
228.37894908106685

> <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)-5-[(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
16.386998510666665

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.287616782551579

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6013986326904033

> <JCHEM_POLAR_SURFACE_AREA>
632.3600000000001

> <JCHEM_REFRACTIVITY>
518.7246999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
87

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-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)-5-[(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  C   UNK     0      17.065 -14.921   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.404 -14.152   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.738 -14.152   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.065 -16.460   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      18.404 -12.603   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      19.731 -14.998   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.738 -12.603   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.389 -14.921   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.738 -17.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.065 -11.834   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      19.731 -11.834   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      19.731 -16.460   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.389 -11.834   0.000  0.00  0.00           C+0
HETATM   14  P   UNK     0      12.851 -14.911   0.000  0.00  0.00           P+0
HETATM   15  C   UNK     0      15.748 -18.778   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.400 -16.470   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.069 -11.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.069 -17.229   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.414 -17.229   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      14.389 -10.296   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.841 -13.372   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.302 -14.911   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.841 -16.460   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.400 -19.547   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.418 -11.834   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.080 -18.778   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.379  -8.747   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.400 -21.096   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.062 -18.778   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      22.418 -13.383   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      23.745 -11.065   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      22.418 -19.557   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.742 -19.547   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.041  -9.516   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.379  -7.198   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.780  -9.295   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.072 -21.865   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.745 -14.152   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.069 -13.921   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      25.084 -11.834   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.428 -21.096   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.742 -21.085   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.702  -8.747   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.041  -6.429   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.777 -10.812   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.055  -8.484   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.072 -23.403   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.084 -13.383   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      23.745 -15.691   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      26.411 -11.065   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      21.090 -21.865   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      23.766 -21.865   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      18.404 -21.865   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.501  -9.569   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.702  -7.198   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.914  -4.849   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.734 -24.183   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      26.411 -14.152   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      25.094 -16.460   0.000  0.00  0.00           C+0
HETATM   60  P   UNK     0      26.411  -9.527   0.000  0.00  0.00           P+0
HETATM   61  C   UNK     0      21.090 -23.413   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.404 -23.413   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.205 -10.349   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.343  -6.514   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      14.189  -4.027   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      11.555  -4.164   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      11.734 -25.721   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      27.760 -13.383   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      25.094 -18.009   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      26.422 -15.768   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      24.873  -9.516   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      26.477  -7.978   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      27.949  -9.527   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      19.763 -24.183   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      17.065 -24.172   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       7.867  -9.632   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       9.237 -11.953   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      10.512 -11.107   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      14.192  -2.510   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      10.407 -26.490   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      29.164 -14.152   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      27.749 -11.834   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      26.422 -18.778   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      19.763 -25.732   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      17.076 -25.721   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       6.561 -10.422   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       7.941 -12.688   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      11.829 -10.328   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      10.533 -12.624   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      10.396 -28.039   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      29.098 -15.691   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      26.422 -20.316   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      27.760 -17.998   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      18.435 -26.501   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      15.748 -26.501   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       6.516 -11.940   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       5.212  -9.685   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0       7.973 -14.205   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0       9.069 -28.808   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      30.425 -16.460   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      27.991 -16.614   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      27.770 -21.085   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      18.435 -28.050   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      15.748 -28.039   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0       5.275 -12.740   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0       5.258  -8.168   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0       3.916 -10.486   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0       9.058 -30.346   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      30.415 -18.030   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      27.770 -22.634   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      17.097 -28.819   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      14.410 -28.808   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0       3.842  -7.451   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0       7.730 -31.115   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      31.774 -18.820   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      29.098 -23.413   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      14.410 -30.357   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0       7.720 -32.664   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      31.774 -20.379   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      29.108 -24.952   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      13.083 -31.126   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      33.123 -21.169   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      30.436 -25.710   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      33.112 -22.708   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      30.436 -27.249   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      34.450 -23.487   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      31.774 -28.028   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0      34.440 -25.026   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      31.764 -29.567   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      35.778 -25.805   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0      33.102 -30.336   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0      35.767 -27.343   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0      33.102 -31.885   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0      37.105 -28.123   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0      17.097 -30.356   0.000  0.00  0.00           C+0
HETATM  136  C   UNK     0      18.429 -31.125   0.000  0.00  0.00           C+0
HETATM  137  C   UNK     0      19.760 -30.356   0.000  0.00  0.00           C+0
HETATM  138  C   UNK     0      21.092 -31.125   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0      22.423 -30.356   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0      23.755 -31.125   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0      25.086 -30.356   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0      26.418 -31.125   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13   10                                                  
CONECT    8    3   14                                                       
CONECT    9    4   15   16                                                  
CONECT   10    5    7                                                       
CONECT   11    5   17                                                       
CONECT   12    6   18   19                                                  
CONECT   13    7   20                                                       
CONECT   14    8   21   22   23                                             
CONECT   15    9   24                                                       
CONECT   16    9                                                            
CONECT   17   11   25                                                       
CONECT   18   12   26                                                       
CONECT   19   12                                                            
CONECT   20   13   27                                                       
CONECT   21   14                                                            
CONECT   22   14                                                            
CONECT   23   14                                                            
CONECT   24   15   28   29                                                  
CONECT   25   17   30   31                                                  
CONECT   26   18   32   33                                                  
CONECT   27   20   34   35   36                                             
CONECT   28   24   37                                                       
CONECT   29   24                                                            
CONECT   30   25   38   39                                                  
CONECT   31   25   40                                                       
CONECT   32   26   41                                                       
CONECT   33   26   42                                                       
CONECT   34   27   43                                                       
CONECT   35   27   44                                                       
CONECT   36   27   45   46                                                  
CONECT   37   28   47                                                       
CONECT   38   30   48   49                                                  
CONECT   39   30                                                            
CONECT   40   31   50   48                                                  
CONECT   41   32   51   52                                                  
CONECT   42   33   53                                                       
CONECT   43   34   54   55                                                  
CONECT   44   35   56   55                                                  
CONECT   45   36                                                            
CONECT   46   36                                                            
CONECT   47   37   57                                                       
CONECT   48   38   58   40                                                  
CONECT   49   38   59                                                       
CONECT   50   40   60                                                       
CONECT   51   41   61                                                       
CONECT   52   41                                                            
CONECT   53   42   62                                                       
CONECT   54   43   63                                                       
CONECT   55   43   64   44                                                  
CONECT   56   44   65   66                                                  
CONECT   57   47   67                                                       
CONECT   58   48   68                                                       
CONECT   59   49   69   70                                                  
CONECT   60   50   71   72   73                                             
CONECT   61   51   74                                                       
CONECT   62   53   75                                                       
CONECT   63   54   76   77   78                                             
CONECT   64   55                                                            
CONECT   65   56   79                                                       
CONECT   66   56                                                            
CONECT   67   57   80                                                       
CONECT   68   58   81   82                                                  
CONECT   69   59   83                                                       
CONECT   70   59                                                            
CONECT   71   60                                                            
CONECT   72   60                                                            
CONECT   73   60                                                            
CONECT   74   61   84                                                       
CONECT   75   62   85                                                       
CONECT   76   63   86                                                       
CONECT   77   63   87                                                       
CONECT   78   63   88   89                                                  
CONECT   79   65                                                            
CONECT   80   67   90                                                       
CONECT   81   68   91                                                       
CONECT   82   68                                                            
CONECT   83   69   92   93                                                  
CONECT   84   74   94                                                       
CONECT   85   75   95                                                       
CONECT   86   76   96   97                                                  
CONECT   87   77   98   96                                                  
CONECT   88   78                                                            
CONECT   89   78                                                            
CONECT   90   80   99                                                       
CONECT   91   81  100  101                                                  
CONECT   92   83  102                                                       
CONECT   93   83                                                            
CONECT   94   84  103                                                       
CONECT   95   85  104                                                       
CONECT   96   86  105   87                                                  
CONECT   97   86  106  107                                                  
CONECT   98   87                                                            
CONECT   99   90  108                                                       
CONECT  100   91  109                                                       
CONECT  101   91                                                            
CONECT  102   92  110                                                       
CONECT  103   94  111                                                       
CONECT  104   95  112                                                       
CONECT  105   96                                                            
CONECT  106   97  113                                                       
CONECT  107   97                                                            
CONECT  108   99  114                                                       
CONECT  109  100  115                                                       
CONECT  110  102  116                                                       
CONECT  111  103  135                                                       
CONECT  112  104  117                                                       
CONECT  113  106                                                            
CONECT  114  108  118                                                       
CONECT  115  109  119                                                       
CONECT  116  110  120                                                       
CONECT  117  112  121                                                       
CONECT  118  114                                                            
CONECT  119  115  122                                                       
CONECT  120  116  123                                                       
CONECT  121  117                                                            
CONECT  122  119  124                                                       
CONECT  123  120  125                                                       
CONECT  124  122  126                                                       
CONECT  125  123  127                                                       
CONECT  126  124  128                                                       
CONECT  127  125  129                                                       
CONECT  128  126  130                                                       
CONECT  129  127  131                                                       
CONECT  130  128  132                                                       
CONECT  131  129  133                                                       
CONECT  132  130  134                                                       
CONECT  133  131                                                            
CONECT  134  132                                                            
CONECT  135  111  136                                                       
CONECT  136  135  137                                                       
CONECT  137  136  138                                                       
CONECT  138  137  139                                                       
CONECT  139  138  140                                                       
CONECT  140  139  141                                                       
CONECT  141  140  142                                                       
CONECT  142  141                                                            
MASTER        0    0    0    0    0    0    0    0  142    0  290    0
END

Synonyms

Not Available

Molecular Formula

C₁₀₀H₁₈₂N₂O₃₈P₂

Average Mass

2082.48

Monoisotopic Mass

2081.184583424

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)-5-[(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[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@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OC(=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)/b32-31-/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-MHGVWHNGSA-N

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lipid As (CHEBI:61558 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	3.87	ALOGPS
logP	16.39	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	0.6	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	632.36 Å²	ChemAxon
Rotatable Bond Count	87	ChemAxon
Refractivity	518.72 m³·mol⁻¹	ChemAxon
Polarizability	228.38 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	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum

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	783.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	258.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1912.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1701.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1806.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	81.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	9243.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1465.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	266.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1176.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	23.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	211.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	559.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	12.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	132.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	1199.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	1142.2
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	4391.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	3587.8

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

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/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

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

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

25246184

PDB ID

Not Available

ChEBI ID

61558

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for (9Z)-Hexadec-9-enoyl-KDO2-lipid IV(A) (MMDBc0031959)

MOL for #<Metabolite:0x00007f9accb6a5a8>

3D MOL for #<Metabolite:0x00007f9accb6a5a8>

3D SDF for #<Metabolite:0x00007f9accb6a5a8>

3D-SDF for #<Metabolite:0x00007f9accb6a5a8>

PDB for #<Metabolite:0x00007f9accb6a5a8>

3D PDB for #<Metabolite:0x00007f9accb6a5a8>

SMILES for #<Metabolite:0x00007f9accb6a5a8>

INCHI for #<Metabolite:0x00007f9accb6a5a8>

Structure for #<Metabolite:0x00007f9accb6a5a8>

3D Structure for #<Metabolite:0x00007f9accb6a5a8>