MiMeDB: Showing metabocard for Lipid IVb (MMDBc0030151)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:55:57 UTC

Update Date

2022-08-31 17:40:11 UTC

Metabolite ID

MMDBc0030151

Metabolite Identification

Common Name

Lipid IVb

Description

Lipid IVb is an intermediate in the syntheis of lipopolysaccharide (LPS).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05301214402D          

124125  0  0  0  0            999 V2000
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   31.1951    8.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8376    8.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3739    9.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8968   23.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4954    9.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7778   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3382   12.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9566   12.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0447   22.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5416   12.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8573   13.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5151   14.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 80122  1  1  0  0  0
 81123  1  1  0  0  0
 82124  1  1  0  0  0
M  CHG  4  89  -1  90  -1  95  -1  96  -1
M  END


  Mrv0541 05301214402D          

124125  0  0  0  0            999 V2000
    7.0380   12.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1951    8.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1686   11.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0250   17.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5571   13.2268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7137   19.6275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6785   13.7405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9609   16.1111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4886   16.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2038   17.1384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3937   14.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8770   18.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5151   14.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5614   17.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5305   15.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8616   17.8891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8308   16.0716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   24.3518   15.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1884   16.2296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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109107  1  0  0  0  0
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110100  2  0  0  0  0
110108  1  0  0  0  0
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 65112  1  1  0  0  0
 66113  1  1  0  0  0
 67114  1  6  0  0  0
 68115  1  1  0  0  0
 69116  1  6  0  0  0
 75117  1  1  0  0  0
 76118  1  6  0  0  0
 77119  1  1  0  0  0
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 79121  1  6  0  0  0
 80122  1  1  0  0  0
 81123  1  1  0  0  0
 82124  1  1  0  0  0
M  CHG  4  89  -1  90  -1  95  -1  96  -1
M  END
> <DATABASE_ID>
MMDBc0030151

> <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@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@]([H])(O)CCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C82H156N2O24P2/c1-6-11-16-21-26-31-32-37-42-47-52-57-72(91)102-67(56-51-46-41-36-30-25-20-15-10-5)61-71(90)84-75-79(105-73(92)59-65(87)54-49-44-39-34-28-23-18-13-8-3)77(94)69(104-82(75)108-110(98,99)100)63-101-81-76(83-70(89)58-64(86)53-48-43-38-33-27-22-17-12-7-2)80(78(68(62-85)103-81)107-109(95,96)97)106-74(93)60-66(88)55-50-45-40-35-29-24-19-14-9-4/h64-69,75-82,85-88,94H,6-63H2,1-5H3,(H,83,89)(H,84,90)(H2,95,96,97)(H2,98,99,100)/p-4/t64-,65-,66-,67-,68-,69-,75-,76-,77-,78-,79-,80-,81-,82-/m1/s1

> <INCHI_KEY>
XWVMRMCVAPUFAU-KZOCSRIOSA-J

> <FORMULA>
C82H152N2O24P2

> <MOLECULAR_WEIGHT>
1612.0308

> <EXACT_MASS>
1611.021026826

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
187.7078204706884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-{[(3R)-1-oxido-3-(tetradecanoyloxy)tetradecylidene]amino}-6-(phosphonooxy)oxan-2-yl]methoxy}-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-(phosphonatooxy)oxan-3-yl]tetradecanecarboximidate

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
20.466718713333336

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.2074309567873796

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5522234126445857

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6576480839157552

> <JCHEM_POLAR_SURFACE_AREA>
417.76000000000016

> <JCHEM_REFRACTIVITY>
441.8916999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
76

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-{[(3R)-1-oxido-3-(tetradecanoyloxy)tetradecylidene]amino}-6-(phosphonooxy)oxan-2-yl]methoxy}-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-(phosphonatooxy)oxan-3-yl]tetradecanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAY-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   85  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   90  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   91  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   96  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   97  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  110  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM  111  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  124  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   33                                                       
CONECT   28   23   34                                                       
CONECT   29   24   35                                                       
CONECT   30   25   36                                                       
CONECT   31   26   32                                                       
CONECT   32   31   37                                                       
CONECT   33   27   38                                                       
CONECT   34   28   39                                                       
CONECT   35   29   40                                                       
CONECT   36   30   41                                                       
CONECT   37   32   42                                                       
CONECT   38   33   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   64                                                       
CONECT   54   49   65                                                       
CONECT   55   50   66                                                       
CONECT   56   51   67                                                       
CONECT   57   52   72                                                       
CONECT   58   64   70                                                       
CONECT   59   65   73                                                       
CONECT   60   66   74                                                       
CONECT   61   67   71                                                       
CONECT   62   68   85                                                       
CONECT   63   69  101                                                       
CONECT   64   53   58   86  111                                             
CONECT   65   54   59   87  112                                             
CONECT   66   55   60   88  113                                             
CONECT   67   56   61  102  114                                             
CONECT   68   62   78  103  115                                             
CONECT   69   63   77  104  116                                             
CONECT   70   58   83   89                                                  
CONECT   71   61   84   90                                                  
CONECT   72   57   91  102                                                  
CONECT   73   59   92  105                                                  
CONECT   74   60   93  106                                                  
CONECT   75   79   82   84  117                                             
CONECT   76   80   81   83  118                                             
CONECT   77   69   79   94  119                                             
CONECT   78   68   80  107  120                                             
CONECT   79   75   77  105  121                                             
CONECT   80   76   78  106  122                                             
CONECT   81   76  101  103  123                                             
CONECT   82   75  104  108  124                                             
CONECT   83   70   76                                                       
CONECT   84   71   75                                                       
CONECT   85   62                                                            
CONECT   86   64                                                            
CONECT   87   65                                                            
CONECT   88   66                                                            
CONECT   89   70                                                            
CONECT   90   71                                                            
CONECT   91   72                                                            
CONECT   92   73                                                            
CONECT   93   74                                                            
CONECT   94   77                                                            
CONECT   95  109                                                            
CONECT   96  109                                                            
CONECT   97  109                                                            
CONECT   98  110                                                            
CONECT   99  110                                                            
CONECT  100  110                                                            
CONECT  101   63   81                                                       
CONECT  102   67   72                                                       
CONECT  103   68   81                                                       
CONECT  104   69   82                                                       
CONECT  105   73   79                                                       
CONECT  106   74   80                                                       
CONECT  107   78  109                                                       
CONECT  108   82  110                                                       
CONECT  109   95   96   97  107                                             
CONECT  110   98   99  100  108                                             
CONECT  111   64                                                            
CONECT  112   65                                                            
CONECT  113   66                                                            
CONECT  114   67                                                            
CONECT  115   68                                                            
CONECT  116   69                                                            
CONECT  117   75                                                            
CONECT  118   76                                                            
CONECT  119   77                                                            
CONECT  120   78                                                            
CONECT  121   79                                                            
CONECT  122   80                                                            
CONECT  123   81                                                            
CONECT  124   82                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  250    0
END

Synonyms

Value	Source
(3R)-3-Hydroxy-N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-{[(3R)-1-oxido-3-(tetradecanoyloxy)tetradecylidene]amino}-6-(phosphonooxy)oxan-2-yl]methoxy}-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-(phosphonatooxy)oxan-3-yl]tetradecanecarboximidic acid	Generator

Molecular Formula

C₈₂H₁₅₂N₂O₂₄P₂

Average Mass

1612.0308

Monoisotopic Mass

1611.021026826

IUPAC Name

(3R)-3-hydroxy-N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-{[(3R)-1-oxido-3-(tetradecanoyloxy)tetradecylidene]amino}-6-(phosphonooxy)oxan-2-yl]methoxy}-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-5-(phosphonatooxy)oxan-3-yl]tetradecanecarboximidate

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@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@]([H])(O)CCCCCCCCCCC)[C@@]2([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C82H156N2O24P2/c1-6-11-16-21-26-31-32-37-42-47-52-57-72(91)102-67(56-51-46-41-36-30-25-20-15-10-5)61-71(90)84-75-79(105-73(92)59-65(87)54-49-44-39-34-28-23-18-13-8-3)77(94)69(104-82(75)108-110(98,99)100)63-101-81-76(83-70(89)58-64(86)53-48-43-38-33-27-22-17-12-7-2)80(78(68(62-85)103-81)107-109(95,96)97)106-74(93)60-66(88)55-50-45-40-35-29-24-19-14-9-4/h64-69,75-82,85-88,94H,6-63H2,1-5H3,(H,83,89)(H,84,90)(H2,95,96,97)(H2,98,99,100)/p-4/t64-,65-,66-,67-,68-,69-,75-,76-,77-,78-,79-,80-,81-,82-/m1/s1

InChI Key

XWVMRMCVAPUFAU-KZOCSRIOSA-J

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

Saccharolipid
Hexose phosphate
N-acyl-alpha-hexosamine
Disaccharide phosphate
O-glycosyl compound
Glycosyl compound
Disaccharide
Tricarboxylic acid or derivatives
Monoalkyl phosphate
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Hydroxy acid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
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
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	0.0044 g/L	ALOGPS
logP	6.35	ALOGPS
logP	20.47	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	0.55	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	417.76 Å²	ChemAxon
Rotatable Bond Count	76	ChemAxon
Refractivity	441.89 m³·mol⁻¹	ChemAxon
Polarizability	187.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0200009000-a808728357430486b4fc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-2530097000-defc032dc666d152a6d5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-029x-4911111000-8654c825d94dba6f33ba	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2210009000-ac323a627fd4155421ae	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01u0-5970306000-25d43b63ece631861a8b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9340000000-cc438782833c1714e08b	2015-09-15	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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

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

25203200

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]
Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for Lipid IVb (MMDBc0030151)

MOL for #<Metabolite:0x00007fdb1002ff88>

3D MOL for #<Metabolite:0x00007fdb1002ff88>

3D SDF for #<Metabolite:0x00007fdb1002ff88>

3D-SDF for #<Metabolite:0x00007fdb1002ff88>

PDB for #<Metabolite:0x00007fdb1002ff88>

3D PDB for #<Metabolite:0x00007fdb1002ff88>

SMILES for #<Metabolite:0x00007fdb1002ff88>

INCHI for #<Metabolite:0x00007fdb1002ff88>

Structure for #<Metabolite:0x00007fdb1002ff88>

3D Structure for #<Metabolite:0x00007fdb1002ff88>