Showing metabocard for 2,3-bis[(3R)-3-hydroxymyristoyl]-α-D-glucosaminyl 1-phosphate (MMDBc0032876)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:09:09 UTC
Update Date2022-08-31 21:44:49 UTC
Metabolite IDMMDBc0032876
Metabolite Identification
Common Name2,3-bis[(3R)-3-hydroxymyristoyl]-α-D-glucosaminyl 1-phosphate
Description2,3-bis((3R)-3-Hydroxymyristoyl)-alpha-D-glucosaminyl 1-phosphate is an intermediate in Lipid IVA synthesis which is essesntial for the production of LPS. Lipopolysaccharide (LPS), a major outer membrane component, is composed of three domains: Lipid A, t
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560be20bf948>


  Mrv1533005141515112D          

 48 48  0  0  0  0            999 V2000
   -4.8214    2.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359    0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503    2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9648    1.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    2.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503    0.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -0.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    0.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    1.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    1.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -1.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -1.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    2.8330    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399    2.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    3.7373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6110    2.8892    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 11  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 41  2  0  0  0  0
 15 42  1  0  0  0  0
 29 44  1  0  0  0  0
 27 43  2  0  0  0  0
  3 10  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
M  CHG  2  47  -1  48  -1
M  END
Download

3D MOL for #<Metabolite:0x0000560be20bf948>

Download
3D SDF for #<Metabolite:0x0000560be20bf948>

  Mrv1533005141515112D          

 48 48  0  0  0  0            999 V2000
   -4.8214    2.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359    0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503    2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9648    1.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    2.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503    0.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -0.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    0.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    1.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    1.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -1.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -1.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    2.8330    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399    2.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    3.7373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6110    2.8892    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 11  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 41  2  0  0  0  0
 15 42  1  0  0  0  0
 29 44  1  0  0  0  0
 27 43  2  0  0  0  0
  3 10  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
M  CHG  2  47  -1  48  -1
M  END
> <DATABASE_ID>
MMDBc0032876

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCC(O)CC(=O)NC1C(OP([O-])([O-])=O)OC(CO)C(O)C1OC(=O)CC(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-2

> <INCHI_KEY>
HEHQDWUWJVPREQ-UHFFFAOYSA-L

> <FORMULA>
C34H64NO12P

> <MOLECULAR_WEIGHT>
709.856

> <EXACT_MASS>
709.417710663

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
80.24553034296056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]oxan-2-yl phosphate

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
5.816945157333333

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.235688417278994

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1744358710921423

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5820751176958203

> <JCHEM_POLAR_SURFACE_AREA>
217.97

> <JCHEM_REFRACTIVITY>
178.31250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]oxan-2-yl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x0000560be20bf948>
Download
PDB for #<Metabolite:0x0000560be20bf948>
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  O   UNK     0      -9.000   3.748   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.334   2.978   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.334   1.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.000   0.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.666   1.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.666   2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.667   3.748   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -13.001   2.978   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.332   3.748   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -11.667   0.668   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -9.000  -0.872   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -6.332   0.668   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.999   1.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.665   0.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.331   1.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.998   0.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.336   1.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.669   0.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.003   1.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.337   0.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.670   1.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.004   0.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.338   1.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.671   0.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.005   1.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.339   0.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.666  -1.642   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.332  -0.872   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.999  -1.642   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.665  -0.872   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.331  -1.642   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.998  -0.872   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.336  -1.642   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.669  -0.872   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.003  -1.642   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.337  -0.872   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.670  -1.642   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.004  -0.872   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.338  -1.642   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.671  -0.872   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.999   2.978   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.331   2.978   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.666  -3.182   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.999  -3.182   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      -6.332   5.288   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      -7.541   5.267   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.384   6.976   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0      -4.874   5.393   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    3    1    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    1    9                                                  
CONECT    7    2    8                                                       
CONECT    8    7                                                            
CONECT    9    6   45                                                       
CONECT   10    3                                                            
CONECT   11    4   27                                                       
CONECT   12    5   13                                                       
CONECT   13   14   12   41                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   11   28   43                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   44                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   13                                                            
CONECT   42   15                                                            
CONECT   43   27                                                            
CONECT   44   29                                                            
CONECT   45    9   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

Download
3D PDB for #<Metabolite:0x0000560be20bf948>
Download
SMILES for #<Metabolite:0x0000560be20bf948>
CCCCCCCCCCCC(O)CC(=O)NC1C(OP([O-])([O-])=O)OC(CO)C(O)C1OC(=O)CC(O)CCCCCCCCCCC
Download
INCHI for #<Metabolite:0x0000560be20bf948>
InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-2
Download
Synonyms
ValueSource
2,3-Bis[(3R)-3-hydroxymyristoyl]-α-D-glucosaminyl 1-phosphoric acidGenerator
Molecular FormulaC34H64NO12P
Average Mass709.856
Monoisotopic Mass709.417710663
IUPAC Name5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]oxan-2-yl phosphate
Traditional Name5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanamido)-4-[(3-hydroxytetradecanoyl)oxy]oxan-2-yl phosphate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(O)CC(=O)NC1C(OP([O-])([O-])=O)OC(CO)C(O)C1OC(=O)CC(O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-2
InChI KeyHEHQDWUWJVPREQ-UHFFFAOYSA-L