MiMeDB: Showing metabocard for Lipid IIA (MMDBc0031929)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:55:24 UTC

Update Date

2022-08-31 18:26:31 UTC

MiMeDB ID

MMDBc0031929

Metabolite Identification

Common Name

Lipid IIA

Description

A lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-Œ≤-L-arabinopyranosyl group

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006051511592D          
 
104106  0  0  1  0            999 V2000
   12.5875   -3.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5875   -3.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2888   -4.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0314   -3.8455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0314   -3.0205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2888   -2.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8863   -4.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2787   -5.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4438   -4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1537   -7.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4937   -6.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8963   -6.9393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1537   -8.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937   -6.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7924   -7.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963   -6.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5975   -7.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937   -8.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1537   -5.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5975   -5.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975   -8.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9674   -8.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2988   -5.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2988   -8.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963   -8.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7924   -9.7856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0414   -5.7018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2988   -9.3732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7924  -10.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0912   -9.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0414   -6.5268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7425   -5.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975   -9.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0414   -9.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0912  -11.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7425   -6.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2988   -6.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4438   -5.7018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5975  -10.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0912  -11.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4438   -6.5268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7425   -7.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6401   -4.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4438   -8.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8963  -11.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3414   -6.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1039   -7.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8564   -3.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4652   -3.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1537  -12.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474  -13.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0427   -6.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827   -5.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1451   -9.3732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1537  -13.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474  -14.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0427   -7.7643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1451  -10.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8464   -8.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937  -13.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461  -14.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8478  -11.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5903  -13.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927  -15.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

 
  Mrv1533006051511592D          
 
104106  0  0  1  0            999 V2000
   12.5875   -3.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5875   -3.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2888   -4.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0314   -3.8455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0314   -3.0205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2888   -2.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8863   -4.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2787   -5.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4438   -4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4937   -6.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8963   -6.9393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.7924   -7.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963   -6.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.0414   -9.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7425   -6.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0031929

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(=O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1

> <INCHI_KEY>
TYGQMXOPLFWYPM-ISFHUDAKSA-N

> <FORMULA>
C73H139N3O26P2

> <MOLECULAR_WEIGHT>
1536.858

> <EXACT_MASS>
1535.912205604

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
243

> <JCHEM_AVERAGE_POLARIZABILITY>
173.16012211816556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-[({[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]methoxy}-2-(hydroxymethyl)-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
10.014515464057197

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4095003568546396

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.640038694816123

> <JCHEM_PKA_STRONGEST_BASIC>
8.790028835511695

> <JCHEM_POLAR_SURFACE_AREA>
458.1000000000001

> <JCHEM_REFRACTIVITY>
385.44109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lipid iia

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      23.497  -5.638   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.497  -7.178   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.806  -7.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.192  -7.178   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.192  -5.638   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      24.806  -4.868   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      22.188  -7.948   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      24.787  -9.488   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      26.962  -8.512   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      18.954 -13.723   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.722 -12.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.340 -12.953   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.954 -15.264   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.722 -11.413   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.412 -13.723   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.340 -11.413   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      21.649 -13.723   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      17.722 -15.957   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.954 -10.643   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.336 -10.643   0.000  0.00  0.00           C+0
HETATM   21  P   UNK     0      14.873 -13.723   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      21.649 -10.643   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.649 -15.264   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.722 -17.497   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.412 -15.264   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.336  -9.103   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      14.873 -12.183   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.332 -13.723   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.873 -15.264   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      22.958  -9.873   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.958 -15.957   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.340 -15.957   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.412 -18.267   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.344 -10.643   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.958 -17.497   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.412 -19.807   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.104 -17.497   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      24.344 -12.183   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      25.653  -9.873   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      21.649 -18.267   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      24.344 -18.267   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.104 -20.577   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.653 -12.953   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      22.958 -12.568   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      26.962 -10.643   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.649 -19.807   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.104 -22.117   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.962 -12.183   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      25.653 -14.493   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      29.195  -8.256   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      20.340 -20.577   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.718 -22.887   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      29.118 -12.953   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      26.962 -15.264   0.000  0.00  0.00           C+0
HETATM   55  P   UNK     0      29.195  -6.793   0.000  0.00  0.00           P+0
HETATM   56  C   UNK     0      20.340 -22.117   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.718 -24.427   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.504 -12.183   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.962 -16.726   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      28.194 -14.493   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      27.732  -6.716   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      30.735  -6.793   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      18.954 -22.887   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.408 -25.120   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      31.813 -12.953   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      30.581 -10.643   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      28.271 -17.497   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      18.954 -24.427   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.408 -26.660   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      31.813 -14.493   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      28.271 -19.037   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      29.580 -16.726   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      17.722 -25.120   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      11.099 -27.430   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      33.122 -15.264   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      30.504 -15.264   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      29.580 -19.807   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      17.722 -26.660   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      11.099 -28.970   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      33.122 -16.726   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      29.580 -21.347   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      16.412 -27.430   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       9.713 -29.740   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      34.508 -17.574   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      30.889 -22.117   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      16.412 -28.970   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       9.713 -31.280   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      34.508 -19.114   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      30.889 -23.657   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      15.104 -29.740   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      35.817 -19.884   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      32.275 -24.427   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      35.817 -21.424   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      32.275 -25.890   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      37.049 -22.194   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      33.584 -26.660   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      37.049 -23.734   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      33.584 -28.200   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      38.435 -24.504   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      34.893 -28.970   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      38.435 -25.967   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      34.893 -30.510   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      39.744 -26.737   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      29.195  -5.253   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6  104                                                  
CONECT    6    5    1                                                       
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10   11   12   13                                                  
CONECT   11   10   14   15                                                  
CONECT   12   10   16   17                                                  
CONECT   13   10   18                                                       
CONECT   14   11   19   20                                                  
CONECT   15   11   21                                                       
CONECT   16   12   22   19                                                  
CONECT   17   12   23                                                       
CONECT   18   13   24   25                                                  
CONECT   19   14   16                                                       
CONECT   20   14   26                                                       
CONECT   21   15   27   28   29                                             
CONECT   22   16   30                                                       
CONECT   23   17   31   32                                                  
CONECT   24   18   33                                                       
CONECT   25   18                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   21                                                            
CONECT   29   21                                                            
CONECT   30   22   34                                                       
CONECT   31   23   35                                                       
CONECT   32   23                                                            
CONECT   33   24   36   37                                                  
CONECT   34   30   38   39                                                  
CONECT   35   31   40   41                                                  
CONECT   36   33   42                                                       
CONECT   37   33                                                            
CONECT   38   34   43   44                                                  
CONECT   39   34   45                                                       
CONECT   40   35   46                                                       
CONECT   41   35                                                            
CONECT   42   36   47                                                       
CONECT   43   38   48   49                                                  
CONECT   44   38                                                            
CONECT   45   39   50   48                                                  
CONECT   46   40   51                                                       
CONECT   47   42   52                                                       
CONECT   48   43   53   45                                                  
CONECT   49   43   54                                                       
CONECT   50   45   55                                                       
CONECT   51   46   56                                                       
CONECT   52   47   57                                                       
CONECT   53   48   58                                                       
CONECT   54   49   59   60                                                  
CONECT   55   50   61   62  104                                             
CONECT   56   51   63                                                       
CONECT   57   52   64                                                       
CONECT   58   53   65   66                                                  
CONECT   59   54   67                                                       
CONECT   60   54                                                            
CONECT   61   55                                                            
CONECT   62   55                                                            
CONECT   63   56   68                                                       
CONECT   64   57   69                                                       
CONECT   65   58   70                                                       
CONECT   66   58                                                            
CONECT   67   59   71   72                                                  
CONECT   68   63   73                                                       
CONECT   69   64   74                                                       
CONECT   70   65   75   76                                                  
CONECT   71   67   77                                                       
CONECT   72   67                                                            
CONECT   73   68   78                                                       
CONECT   74   69   79                                                       
CONECT   75   70   80                                                       
CONECT   76   70                                                            
CONECT   77   71   81                                                       
CONECT   78   73   82                                                       
CONECT   79   74   83                                                       
CONECT   80   75   84                                                       
CONECT   81   77   85                                                       
CONECT   82   78   86                                                       
CONECT   83   79   87                                                       
CONECT   84   80   88                                                       
CONECT   85   81   89                                                       
CONECT   86   82   90                                                       
CONECT   87   83                                                            
CONECT   88   84   91                                                       
CONECT   89   85   92                                                       
CONECT   90   86                                                            
CONECT   91   88   93                                                       
CONECT   92   89   94                                                       
CONECT   93   91   95                                                       
CONECT   94   92   96                                                       
CONECT   95   93   97                                                       
CONECT   96   94   98                                                       
CONECT   97   95   99                                                       
CONECT   98   96  100                                                       
CONECT   99   97  101                                                       
CONECT  100   98  102                                                       
CONECT  101   99  103                                                       
CONECT  102  100                                                            
CONECT  103  101                                                            
CONECT  104   55    5                                                       
MASTER        0    0    0    0    0    0    0    0  104    0  212    0
END

Synonyms

Value	Source
4-Amino-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl hydrogen phosphate	ChEBI
4-Amino-4-deoxy-b-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-b-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-a-D-glucopyranosyl hydrogen phosphate	Generator
4-Amino-4-deoxy-b-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-b-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-a-D-glucopyranosyl hydrogen phosphoric acid	Generator
4-Amino-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl hydrogen phosphoric acid	Generator
4-Amino-4-deoxy-β-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-β-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-α-D-glucopyranosyl hydrogen phosphate	Generator
4-Amino-4-deoxy-β-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-β-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-α-D-glucopyranosyl hydrogen phosphoric acid	Generator

Chemical Formula

C₇₃H₁₃₉N₃O₂₆P₂

Average Molecular Weight

1536.858

Monoisotopic Molecular Weight

1535.912205604

IUPAC Name

{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-[({[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]methoxy}-2-(hydroxymethyl)-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]oxy}phosphonic acid

Traditional Name

lipid iia

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(=O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1

InChI Key

TYGQMXOPLFWYPM-ISFHUDAKSA-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

Acylaminosugar
Saccharolipid
Hexose phosphate
N-acyl-alpha-hexosamine
Disaccharide phosphate
Disaccharide
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Dialkyl phosphate
Monoalkyl phosphate
Fatty amide
Alkyl phosphate
Hydroxy acid
Phosphoric acid ester
Oxane
N-acyl-amine
Organic phosphoric acid derivative
Fatty acyl
Dicarboxylic acid or derivatives
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxide
Alcohol
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Amine
Primary amine
Primary alcohol
Primary aliphatic amine
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lipid As (CHEBI:61735 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	4.58	ALOGPS
logP	10.01	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	0.64	ChemAxon
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	458.1 Å²	ChemAxon
Rotatable Bond Count	64	ChemAxon
Refractivity	385.44 m³·mol⁻¹	ChemAxon
Polarizability	173.16 Å³	ChemAxon
Number of Rings	3	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	splash10-00kr-0329170000-745e3dca9b61fc4d2d93	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-0294050000-5752a53a672d229d7dd3	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a70-4549110000-3112332694133528dc00	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00vi-9372141200-18e000058f99622278c8	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ou-9054141010-8d1df109070e04f06a7b	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fr-9061110014-b68f54f3f7a4b65e3cbc	2015-09-16	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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1	Human	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

C19884

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51351717

PDB ID

Not Available

ChEBI ID

61735

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 Lipid IIA (MMDBc0031929)

MOL for #<Metabolite:0x0000564abf812e68>

3D MOL for #<Metabolite:0x0000564abf812e68>

3D SDF for #<Metabolite:0x0000564abf812e68>

3D-SDF for #<Metabolite:0x0000564abf812e68>

PDB for #<Metabolite:0x0000564abf812e68>

3D PDB for #<Metabolite:0x0000564abf812e68>

SMILES for #<Metabolite:0x0000564abf812e68>

INCHI for #<Metabolite:0x0000564abf812e68>

Structure for #<Metabolite:0x0000564abf812e68>

3D Structure for #<Metabolite:0x0000564abf812e68>