Mrv0541 05041409082D          

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M  END
> <DATABASE_ID>
DB04752

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H73O9P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37,40H,3-13,15,19-36H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m0/s1

> <INCHI_KEY>
PGYPLYNHOCZJEB-JSTCSLLMSA-N

> <FORMULA>
C39H73O9P

> <MOLECULAR_WEIGHT>
716.9653

> <EXACT_MASS>
716.499220446

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999921675313154

> <JCHEM_AVERAGE_POLARIZABILITY>
86.36250307997702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy](2-hydroxyethoxy)phosphinic acid

> <ALOGPS_LOGP>
8.58

> <JCHEM_LOGP>
11.732680477999999

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.120974668760892

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8943119848530041

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7630717884250826

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
200.78160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04752

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphatidyl ethanol

> <SYNONYMS>
PEth

$$$$