MiMeDB: Showing metabocard for lipid A disaccharide (E. coli) (MMDBc0054551)

Microbial

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:17:30 UTC

Update Date

2025-10-07 16:08:34 UTC

Metabolite ID

MMDBc0054551

Metabolite Identification

Common Name

lipid A disaccharide (E. coli)

Description

Lipid A disaccharide (E. coli) is a glycolipid belonging to the chemical class of lipopolysaccharides. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101211152D          

105106  0  0  0  0            999 V2000
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
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  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
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 11  7  1  0  0  0  0
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 65102  1  1  0  0  0
 66103  1  6  0  0  0
 67104  1  1  0  0  0
 68105  1  1  0  0  0
M  CHG  2  76  -1  77  -1
M  END


  Mrv0541 10101211152D          

105106  0  0  0  0            999 V2000
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 92  1  6  0  0  0
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M  CHG  2  76  -1  77  -1
M  END
> <DATABASE_ID>
MMDBc0054551

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-2/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1

> <INCHI_KEY>
HLDJGHAAKRKPAV-QDORLFPLSA-L

> <FORMULA>
C68H127N2O20P

> <MOLECULAR_WEIGHT>
1323.7111

> <EXACT_MASS>
1322.871981026

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
154.91753173932992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
14.558368172333333

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.9297428312276

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0333292567512902

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6573253423720447

> <JCHEM_POLAR_SURFACE_AREA>
359.5000000000001

> <JCHEM_REFRACTIVITY>
368.8727999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
60

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-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
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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
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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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   71  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   77  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   78  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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+0
HETATM   90  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   91  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   92  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   33                                                       
CONECT   30   26   34                                                       
CONECT   31   27   35                                                       
CONECT   32   28   36                                                       
CONECT   33   29   37                                                       
CONECT   34   30   38                                                       
CONECT   35   31   39                                                       
CONECT   36   32   40                                                       
CONECT   37   33   41                                                       
CONECT   38   34   42                                                       
CONECT   39   35   43                                                       
CONECT   40   36   44                                                       
CONECT   41   37   51                                                       
CONECT   42   38   52                                                       
CONECT   43   39   53                                                       
CONECT   44   40   54                                                       
CONECT   45   51   57                                                       
CONECT   46   52   58                                                       
CONECT   47   53   59                                                       
CONECT   48   54   60                                                       
CONECT   49   55   71                                                       
CONECT   50   56   85                                                       
CONECT   51   41   45   72   92                                             
CONECT   52   42   46   73   93                                             
CONECT   53   43   47   74   94                                             
CONECT   54   44   48   75   95                                             
CONECT   55   49   63   86   96                                             
CONECT   56   50   64   87   97                                             
CONECT   57   45   69   76                                                  
CONECT   58   46   70   77                                                  
CONECT   59   47   78   88                                                  
CONECT   60   48   79   89                                                  
CONECT   61   65   67   69   98                                             
CONECT   62   66   68   70   99                                             
CONECT   63   55   65   80  100                                             
CONECT   64   56   66   81  101                                             
CONECT   65   61   63   88  102                                             
CONECT   66   62   64   89  103                                             
CONECT   67   61   85   86  104                                             
CONECT   68   62   87   90  105                                             
CONECT   69   57   61                                                       
CONECT   70   58   62                                                       
CONECT   71   49                                                            
CONECT   72   51                                                            
CONECT   73   52                                                            
CONECT   74   53                                                            
CONECT   75   54                                                            
CONECT   76   57                                                            
CONECT   77   58                                                            
CONECT   78   59                                                            
CONECT   79   60                                                            
CONECT   80   63                                                            
CONECT   81   64                                                            
CONECT   82   91                                                            
CONECT   83   91                                                            
CONECT   84   91                                                            
CONECT   85   50   67                                                       
CONECT   86   55   67                                                       
CONECT   87   56   68                                                       
CONECT   88   59   65                                                       
CONECT   89   60   66                                                       
CONECT   90   68   91                                                       
CONECT   91   82   83   84   90                                             
CONECT   92   51                                                            
CONECT   93   52                                                            
CONECT   94   53                                                            
CONECT   95   54                                                            
CONECT   96   55                                                            
CONECT   97   56                                                            
CONECT   98   61                                                            
CONECT   99   62                                                            
CONECT  100   63                                                            
CONECT  101   64                                                            
CONECT  102   65                                                            
CONECT  103   66                                                            
CONECT  104   67                                                            
CONECT  105   68                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  212    0
END

Synonyms

Value	Source
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate dianion	ChEBI
Lipid a disaccharide (e. coli)	ChEBI
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-a-D-glucosaminyl-1,6-b-D-glucosamine 1-phosphate dianion	Generator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-a-D-glucosaminyl-1,6-b-D-glucosamine 1-phosphoric acid dianion	Generator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphoric acid dianion	Generator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-α-D-glucosaminyl-1,6-β-D-glucosamine 1-phosphate dianion	Generator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-α-D-glucosaminyl-1,6-β-D-glucosamine 1-phosphoric acid dianion	Generator
Lipid a disaccharide	ChEBI
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-b-D-glucosamine 1-phosphate	Generator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-b-D-glucosamine 1-phosphoric acid	Generator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphoric acid	Generator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-β-D-glucosamine 1-phosphate	Generator
2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-β-D-glucosamine 1-phosphoric acid	Generator

Molecular Formula

C₆₈H₁₂₇N₂O₂₀P

Average Mass

1323.7111

Monoisotopic Mass

1322.871981026

IUPAC Name

(3R)-3-hydroxy-N-[(2R,3R,4R,5S,6R)-5-hydroxy-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}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)O[C@@]([H])(OC[C@@]2([H])O[C@]([H])(OP(O)(O)=O)[C@]([H])(N=C([O-])C[C@]([H])(O)CCCCCCCCCCC)[C@@]([H])(OC(=O)C[C@]([H])(O)CCCCCCCCCCC)[C@]2([H])O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-2/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1

InChI Key

HLDJGHAAKRKPAV-QDORLFPLSA-L

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
Disaccharide phosphate
N-acyl-alpha-hexosamine
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Hydroxy acid
N-acyl-amine
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Oxacycle
Carbonyl group
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organic nitrogen compound
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:58466 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0033 g/L	ALOGPS
logP	5.9	ALOGPS
logP	14.56	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	1.03	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	359.5 Å²	ChemAxon
Rotatable Bond Count	60	ChemAxon
Refractivity	368.87 m³·mol⁻¹	ChemAxon
Polarizability	154.92 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

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

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

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
MMDBr0018379	UDP-2-N,3-O-bis[(3R)-3-hydroxytetradecanoyl]-Œ±-D-glucosamine	Uridine 5'-diphosphate	Lipid-A-disaccharide synthase	Synthesis	PathBank	31602464
MMDBr0018380	lipid A disaccharide (E. coli)	(2-N,3-O-bis(3-Hydroxytetradecanoyl)-4-O-phosphono-beta-D-glucosaminyl)-(1->6)-(2-N,3-O-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl phosphate)	Tetraacyldisaccharide 4'-kinase	Phosphorylation	PathBank	31602464

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	3	Human ; Human feces
Bacteria/Eubacteria	Proteobacteria	56	Human ; Human feces

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

25244866

PDB ID

Not Available

ChEBI ID

58466

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for lipid A disaccharide (E. coli) (MMDBc0054551)

MOL for #<Metabolite:0x00007fb4c0b85bb0>

3D MOL for #<Metabolite:0x00007fb4c0b85bb0>

3D SDF for #<Metabolite:0x00007fb4c0b85bb0>

3D-SDF for #<Metabolite:0x00007fb4c0b85bb0>

PDB for #<Metabolite:0x00007fb4c0b85bb0>

3D PDB for #<Metabolite:0x00007fb4c0b85bb0>

SMILES for #<Metabolite:0x00007fb4c0b85bb0>

INCHI for #<Metabolite:0x00007fb4c0b85bb0>

Structure for #<Metabolite:0x00007fb4c0b85bb0>

3D Structure for #<Metabolite:0x00007fb4c0b85bb0>