Mrv0541 02231221022D          

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   20.5259   -3.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3164   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4598   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1743   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007057

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h10,12,37,40H,3-9,11,13-36H2,1-2H3/b12-10-/t37-/m0/s1

> <INCHI_KEY>
WCKCIZGPGIVEOH-LEWNPWSNSA-N

> <FORMULA>
C39H74O5

> <MOLECULAR_WEIGHT>
623.0019

> <EXACT_MASS>
622.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
82.4838701560791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl docosanoate

> <ALOGPS_LOGP>
10.36

> <JCHEM_LOGP>
13.41944678533333

> <ALOGPS_LOGS>
-7.59

> <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>
187.2195

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007057

> <GENERIC_NAME>
DG(14:1(9Z)/22:0/0:0)

> <SYNONYMS>
1-myristoleoyl-2-behenoyl-sn-glycerol; DAG(14:1/22:0); DAG(14:1n5/22:0); DAG(14:1w5/22:0); DAG(36:1); DG(14:1/22:0); DG(14:1n5/22:0); DG(14:1w5/22:0); DG(36:1); Diacylglycerol; Diacylglycerol(14:1/22:0); Diacylglycerol(14:1n5/22:0); Diacylglycerol(14:1w5/22:0); Diacylglycerol(36:1); Diglyceride

$$$$