Mrv1652303032023572D          

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M  END
> <DATABASE_ID>
BMDB0066182

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C53H92NO12P/c1-6-8-26-32-45-38-42(3)48(64-45)33-28-22-18-14-10-12-16-20-24-30-36-51(55)61-39-46(40-62-67(59,60)63-41-47(54)53(57)58)65-52(56)37-31-25-21-17-13-11-15-19-23-29-35-50-44(5)43(4)49(66-50)34-27-9-7-2/h38,46-47H,6-37,39-41,54H2,1-5H3,(H,57,58)(H,59,60)

> <INCHI_KEY>
PAJGZNSJFANEJD-UHFFFAOYSA-N

> <FORMULA>
C53H92NO12P

> <MOLECULAR_WEIGHT>
966.288

> <EXACT_MASS>
965.635714404

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
117.01113559114907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
13.443341254378943

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1784097814718018

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680908877226453

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850935

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
265.7866000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy(hydroxy)phosphoryl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066182

> <GENERIC_NAME>
PS(MonoMe(13,5)/DiMe(13,5))

$$$$