Mrv0541 02231221002D          

 39 38  0  0  1  0            999 V2000
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   12.7208   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1497   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007012

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,31,34H,3-12,14,16-30H2,1-2H3/b15-13-/t31-/m0/s1

> <INCHI_KEY>
SSKSBJYFDDMVGX-QDPLMGLHSA-N

> <FORMULA>
C33H62O5

> <MOLECULAR_WEIGHT>
538.8424

> <EXACT_MASS>
538.459725094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
68.72641241072053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate

> <ALOGPS_LOGP>
9.46

> <JCHEM_LOGP>
10.752034795333332

> <ALOGPS_LOGS>
-7.37

> <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>
159.61350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007012

> <GENERIC_NAME>
DG(14:0/16:1(9Z)/0:0)

> <SYNONYMS>
1-myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride

$$$$