Mrv1652303032023562D          

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M  END
> <DATABASE_ID>
BMDB0066172

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C49H84NO12P/c1-6-8-22-28-41-34-38(3)44(60-41)29-24-18-14-10-12-16-20-26-32-47(51)57-35-42(36-58-63(55,56)59-37-43(50)49(53)54)61-48(52)33-27-21-17-13-11-15-19-25-31-46-40(5)39(4)45(62-46)30-23-9-7-2/h34,42-43H,6-33,35-37,50H2,1-5H3,(H,53,54)(H,55,56)

> <INCHI_KEY>
UXBYKHQSLDDZRJ-UHFFFAOYSA-N

> <FORMULA>
C49H84NO12P

> <MOLECULAR_WEIGHT>
910.18

> <EXACT_MASS>
909.573114147

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
108.42420082185527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
11.665066594466069

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1784097814718018

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680908877226453

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850935

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
247.38260000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy(hydroxy)phosphoryl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066172

> <GENERIC_NAME>
PS(MonoMe(11,5)/DiMe(11,5))

$$$$