Mrv0541 02231221032D          

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M  END
> <DATABASE_ID>
BMDB0007078

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h36,39H,3-35H2,1-2H3/t36-/m0/s1

> <INCHI_KEY>
FDYQQDJLOXIANP-BHVANESWSA-N

> <FORMULA>
C38H74O5

> <MOLECULAR_WEIGHT>
610.9912

> <EXACT_MASS>
610.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
81.84019709191479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl icosanoate

> <ALOGPS_LOGP>
10.27

> <JCHEM_LOGP>
13.336799776999998

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
181.5019

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007078

> <GENERIC_NAME>
DG(15:0/20:0/0:0)

> <SYNONYMS>
1-pentadecanoyl-2-arachidonyl-sn-glycerol; DAG(15:0/20:0); DAG(35:0); DG(15:0/20:0); DG(35:0); Diacylglycerol; Diacylglycerol(15:0/20:0); Diacylglycerol(35:0); Diglyceride

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