Mrv0541 02231221002D          

 41 40  0  0  1  0            999 V2000
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   10.5773   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2919   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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   15.5787   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2932   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0077   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5430   -5.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575   -4.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007018

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,33,36H,3-4,6,8-10,12,14-15,18-32H2,1-2H3/b7-5-,13-11-,17-16-/t33-/m0/s1

> <INCHI_KEY>
UBVNVODYHAMTDT-IRAKIBEVSA-N

> <FORMULA>
C35H62O5

> <MOLECULAR_WEIGHT>
562.8638

> <EXACT_MASS>
562.459725094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
70.52853131774005

> <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,12Z,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
9.34

> <JCHEM_LOGP>
10.917328812

> <ALOGPS_LOGS>
-7.46

> <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>
171.0487

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007018

> <GENERIC_NAME>
DG(14:0/18:3(9Z,12Z,15Z)/0:0)

> <SYNONYMS>
1-myristoyl-2-a-linolenoyl-sn-glycerol; 1-myristoyl-2-alpha-linolenoyl-sn-glycerol; DAG(14:0/18:3); DAG(14:0/18:3n3); DAG(14:0/18:3w3); DAG(32:3); DG(14:0/18:3); DG(14:0/18:3n3); DG(14:0/18:3w3); DG(32:3); Diacylglycerol; Diacylglycerol(14:0/18:3); Diacylglycerol(14:0/18:3n3); Diacylglycerol(14:0/18:3w3); Diacylglycerol(32:3); Diglyceride

$$$$