Mrv0541 02231218382D          

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M  END
> <DATABASE_ID>
BMDB0000614

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34?,35-/m0/s1

> <INCHI_KEY>
KLFKZIQAIPDJCW-HTIIIDOHSA-N

> <FORMULA>
C38H74NO10P

> <MOLECULAR_WEIGHT>
735.9686

> <EXACT_MASS>
735.505034105

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
89.27997502630589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
9.49350676556594

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787514

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
196.83380000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000614

> <GENERIC_NAME>
PS(16:0/16:0)

> <SYNONYMS>
1,2-Dipalmitoylglycerophosphorylserine; 1,2-Dipalmitoylphosphatidylserine; Dipalmitoyl-DL-a-phosphatidyl-L-serine; Dipalmitoyl-DL-alpha-phosphatidyl-L-serine; Dipalmitoylglycerophosphoserine; Dipalmitoylphosphatidylserine; DL-a-Dipalmitoyl phosphatidyl-L-serine; DL-alpha-Dipalmitoyl phosphatidyl-L-serine; DPPS; Phosphatidylserine (16:0/16:0); Phosphatidylserine (32:0); PS(32:0); PSer(16:0/16:0); PSer(32:0)

$$$$