Mrv1652303032023552D          

 60 61  0  0  0  0            999 V2000
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    9.5002  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3013  -12.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 51 57  1  0  0  0  0
 11 58  1  0  0  0  0
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 60 33  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066157

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO12P/c1-7-9-19-25-40-34(3)36(5)42(58-40)27-21-15-11-13-17-23-29-44(48)54-31-38(32-55-60(52,53)56-33-39(47)46(50)51)57-45(49)30-24-18-14-12-16-22-28-43-37(6)35(4)41(59-43)26-20-10-8-2/h38-39H,7-33,47H2,1-6H3,(H,50,51)(H,52,53)

> <INCHI_KEY>
NJWJOTZOTWSOET-UHFFFAOYSA-N

> <FORMULA>
C46H78NO12P

> <MOLECULAR_WEIGHT>
868.099

> <EXACT_MASS>
867.526163954

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
102.24597842805397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
10.400211127897721

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1784112376523947

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680969050584411

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467851028

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
234.0198000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066157

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

$$$$