Mrv1652303032023572D          

 60 61  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0066195

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)COP(O)(=O)OCC(N)C(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO12P/c1-5-7-19-25-38-31-36(3)42(57-38)27-21-15-11-9-10-12-18-24-30-45(49)59-40(34-55-60(52,53)56-35-41(47)46(50)51)33-54-44(48)29-23-17-14-13-16-22-28-43-37(4)32-39(58-43)26-20-8-6-2/h31-32,40-41H,5-30,33-35,47H2,1-4H3,(H,50,51)(H,52,53)

> <INCHI_KEY>
LOQBLYDGCBIZDR-UHFFFAOYSA-N

> <FORMULA>
C46H78NO12P

> <MOLECULAR_WEIGHT>
868.099

> <EXACT_MASS>
867.526163954

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
102.99073977096148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
10.262510071225773

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178408325286326

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680848702881821

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850843

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
233.13940000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066195

> <GENERIC_NAME>
PS(MonoMe(9,5)/MonoMe(11,5))

$$$$