Mrv1572012091519222D          

 56 55  0  0  1  0            999 V2000
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   -2.3818    0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2174    0.3437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6378    0.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.5557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2222    0.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7968    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  1  0  0  0
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  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
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 15 13  2  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
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 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006645

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H76O13P2/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-38(41)48-34-37(35-51-54(46,47)50-33-36(40)32-49-53(43,44)45)52-39(42)31-29-27-25-23-20-14-12-10-8-6-4-2/h17-18,36-37,40H,3-16,19-35H2,1-2H3,(H,46,47)(H2,43,44,45)/b18-17-/t36-,37-/m1/s1

> <INCHI_KEY>
WMBJMRHLBQTHFK-OMQYGGJPSA-N

> <FORMULA>
C39H76O13P2

> <MOLECULAR_WEIGHT>
814.972

> <EXACT_MASS>
814.476116503

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.58004950110133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-({hydroxy[(2R)-3-[(9Z)-nonadec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
10.896132496333331

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.040206143698935

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997

> <JCHEM_REFRACTIVITY>
211.89940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-{[hydroxy((2R)-3-[(9Z)-nonadec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24528

> <GENERIC_NAME>
PGP(19:1(9Z)/14:0)

$$$$