Mrv1652303032023542D          

 56 57  0  0  0  0            999 V2000
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    5.2133  -19.1417    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
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  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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 31 32  2  0  0  0  0
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  9 54  1  0  0  0  0
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 55 25  1  0  0  0  0
 56 31  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066147

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C42H70NO12P/c1-7-21-36-30(3)32(5)38(54-36)23-17-13-9-11-15-19-25-40(44)50-27-34(28-51-56(48,49)52-29-35(43)42(46)47)53-41(45)26-20-16-12-10-14-18-24-39-33(6)31(4)37(55-39)22-8-2/h34-35H,7-29,43H2,1-6H3,(H,46,47)(H,48,49)

> <INCHI_KEY>
FZEZUFDCZTVFBF-UHFFFAOYSA-N

> <FORMULA>
C42H70NO12P

> <MOLECULAR_WEIGHT>
811.991

> <EXACT_MASS>
811.463563696

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
93.64827675642562

> <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-propylfuran-2-yl)nonanoyl]oxy})propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
8.621936459696585

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178411243185751

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680969279235847

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467851028

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
215.61580000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066147

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

$$$$