Mrv0541 02231221022D          

 41 40  0  0  1  0            999 V2000
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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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   19.9991   -4.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1137   -4.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.7454   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.8888   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6032   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3177   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4612   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4612   -2.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530   -4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2846   -5.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007046

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O5/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/h10-13,16-17,20,22,33,36H,3-9,14-15,18-19,21,23-32H2,1-2H3/b12-10-,13-11-,17-16-,22-20-/t33-/m0/s1

> <INCHI_KEY>
TVHRYYQZCQWEBX-DNNRMAAOSA-N

> <FORMULA>
C35H60O5

> <MOLECULAR_WEIGHT>
560.8479

> <EXACT_MASS>
560.44407503

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
70.176562854304

> <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 (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
10.55540715533333

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
172.1653

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007046

> <GENERIC_NAME>
DG(14:1(9Z)/18:3(6Z,9Z,12Z)/0:0)

> <SYNONYMS>
1-myristoleoyl-2-g-linolenoyl-sn-glycerol; 1-myristoleoyl-2-gamma-linolenoyl-sn-glycerol; DAG(14:1/18:3); DAG(14:1n5/18:3n6); DAG(14:1w5/18:3w6); DAG(32:4); DG(14:1/18:3); DG(14:1n5/18:3n6); DG(14:1w5/18:3w6); DG(32:4); Diacylglycerol; Diacylglycerol(14:1/18:3); Diacylglycerol(14:1n5/18:3n6); Diacylglycerol(14:1w5/18:3w6); Diacylglycerol(32:4); Diglyceride

$$$$