Mrv0541 02231217192D          

 50 50  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB03979

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC[C@@H]1C[C@H]1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35-,36+,37+/m1/s1

> <INCHI_KEY>
InChIKey=JWIOKCJPLNKYBQ-MDOFDWFASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
88.62350745897268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
734.509785132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H75O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2S)-3-(hexadecanoyloxy)-2-({8-[(1R,2R)-2-hexylcyclopropyl]octanoyl}oxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
10.602795144333335

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MASS>
734.9806

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
198.00289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2S)-3-(hexadecanoyloxy)-2-({8-[(1R,2R)-2-hexylcyclopropyl]octanoyl}oxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03979

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[Glycerolylphosphonyl]-2-[8-(2-Hexyl-Cyclopropyl)-Octanal-1-Yl]-3-[Hexadecanal-1-Yl]-Glycerol

$$$$