PGP(15:0/16:1(9Z))
  Mrv1652308101904302D          

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M  END
> <DATABASE_ID>
YMDB14277

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H72O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)50-35(33-49-52(44,45)48-31-34(38)30-47-51(41,42)43)32-46-36(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,34-35,38H,3-12,14,16-33H2,1-2H3,(H,44,45)(H2,41,42,43)/b15-13-/t34-,35+/m0/s1

> <INCHI_KEY>
AFZIOMKQJXWLHY-RLMMGFKESA-N

> <FORMULA>
C37H72O13P2

> <MOLECULAR_WEIGHT>
786.918

> <EXACT_MASS>
786.444816374

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
89.65819238502954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
6.34

> <JCHEM_LOGP>
10.00699516633333

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997

> <JCHEM_REFRACTIVITY>
202.69740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB14277

> <GENERIC_NAME>
PGP(15:0/16:1(9Z))

$$$$