Mrv1652303032023542D          

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M  END
> <DATABASE_ID>
BMDB0066137

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=C(C)C(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/C54H94NO12P/c1-7-9-27-33-48-42(3)44(5)50(66-48)35-29-23-19-15-11-13-17-21-25-31-37-52(56)62-39-46(40-63-68(60,61)64-41-47(55)54(58)59)65-53(57)38-32-26-22-18-14-12-16-20-24-30-36-51-45(6)43(4)49(67-51)34-28-10-8-2/h46-47H,7-41,55H2,1-6H3,(H,58,59)(H,60,61)

> <INCHI_KEY>
FCNURIXTSOPMGD-UHFFFAOYSA-N

> <FORMULA>
C54H94NO12P

> <MOLECULAR_WEIGHT>
980.315

> <EXACT_MASS>
979.651364469

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
119.40138918355417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
13.956760447747275

> <ALOGPS_LOGS>
-5.61

> <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>
270.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066137

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

$$$$