1,2-di10,13-epoxy-11-methyloctadeca-10,12-dienoyl-sn-glycero-3-phosphocholine
  Mrv1652303032023472D          

 60 61  0  0  0  0            999 V2000
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M  CHG  1   2   1
M  END
> <DATABASE_ID>
BMDB0066035

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1=C(CCCCC)OC(CCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO10P/c1-8-10-20-26-40-34-38(3)43(55-40)28-22-16-12-14-18-24-30-45(48)52-36-42(37-54-58(50,51)53-33-32-47(5,6)7)57-46(49)31-25-19-15-13-17-23-29-44-39(4)35-41(56-44)27-21-11-9-2/h34-35,42H,8-33,36-37H2,1-7H3/p+1

> <INCHI_KEY>
CJOLACZZLPUXTM-UHFFFAOYSA-O

> <FORMULA>
C46H81NO10P

> <MOLECULAR_WEIGHT>
839.1098

> <EXACT_MASS>
838.559809329

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
101.75442161709078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3-bis({[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy})propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
7.9936809171949195

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.855083122989484

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3691382078881347

> <JCHEM_POLAR_SURFACE_AREA>
134.64

> <JCHEM_REFRACTIVITY>
244.09040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis({[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy})propoxy(2-(trimethylammonio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066035

> <GENERIC_NAME>
PC(MonoMe(9,5)/MonoMe(9,5))

$$$$