Mrv0541 05041403292D          

 60 59  0  0  1  0            999 V2000
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   17.0960   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7283   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1408   -6.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6658   -5.3329    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.0973    2.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9539    3.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03047

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(C)=C(\[H])CCC([H])=C([H])CC\C([H])=C(/[H])CCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H68NO8P/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/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/b5-3+,10-8+,13-11?,16-14+,20-18+/t37-/m1/s1

> <INCHI_KEY>
MABRTXOVHMDVAT-AAEGOEIASA-N

> <FORMULA>
C39H68NO8P

> <MOLECULAR_WEIGHT>
709.9329

> <EXACT_MASS>
709.468254669

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000992001480615401

> <JCHEM_AVERAGE_POLARIZABILITY>
84.28999765421091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(9E,12E)-hexadeca-9,12-dienoyloxy]-3-[(8E,16E)-octadeca-8,12,16-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.88

> <JCHEM_LOGP>
9.530444405803422

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
205.78890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03047

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01352

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Alpha-Phosphatidyl-Beta-Oleoyl-Gamma-Palmitoyl-Phosphatidylethanolamine

$$$$