Mrv1652303032023542D          

 58 59  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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 58 54  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066148

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=C(C)C(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/C44H74NO12P/c1-7-9-18-24-39-34(5)35(6)41(57-39)26-20-15-11-13-17-22-28-43(47)55-36(30-53-58(50,51)54-31-37(45)44(48)49)29-52-42(46)27-21-16-12-10-14-19-25-40-33(4)32(3)38(56-40)23-8-2/h36-37H,7-31,45H2,1-6H3,(H,48,49)(H,50,51)

> <INCHI_KEY>
OPKZMUSAQBWRQH-UHFFFAOYSA-N

> <FORMULA>
C44H74NO12P

> <MOLECULAR_WEIGHT>
840.045

> <EXACT_MASS>
839.494863825

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
99.07417190481218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
9.511073793789228

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1784112404190727

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468096916491013

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467851028

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
224.8178000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066148

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

$$$$