Mrv1652303032023552D          

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 57 52  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066152

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H72NO12P/c1-6-8-17-23-35-28-32(3)38(54-35)24-18-13-9-12-16-21-27-42(46)55-36(30-52-57(49,50)53-31-37(44)43(47)48)29-51-41(45)26-20-15-11-10-14-19-25-40-34(5)33(4)39(56-40)22-7-2/h28,36-37H,6-27,29-31,44H2,1-5H3,(H,47,48)(H,49,50)

> <INCHI_KEY>
SHHZDPHXRABKOA-UHFFFAOYSA-N

> <FORMULA>
C43H72NO12P

> <MOLECULAR_WEIGHT>
826.018

> <EXACT_MASS>
825.47921376

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
96.80969391526804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
8.997654600524159

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178409784238489

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468090899155405

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850935

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
219.77660000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy(hydroxy)phosphoryl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066152

> <GENERIC_NAME>
PS(DiMe(9,3)/MonoMe(9,5))

$$$$