Mrv0541 02231221022D          

 41 40  0  0  1  0            999 V2000
   21.2010   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5259   -3.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8508   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8762   -3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1757   -3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   17.0322   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7467   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.2820   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9964   -4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7110   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4254   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1399   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8544   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5688   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2833   -4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5702   -4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2846   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2846   -5.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 21 22  2  0  0  0  0
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  6 40  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007047

> <DATABASE_NAME>
bmdb

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

> <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/h5,7,10-13,16-17,33,36H,3-4,6,8-9,14-15,18-32H2,1-2H3/b7-5-,12-10-,13-11-,17-16-/t33-/m0/s1

> <INCHI_KEY>
VMPFJVBUSSLDKJ-UKRSEQBJSA-N

> <FORMULA>
C35H60O5

> <MOLECULAR_WEIGHT>
560.8479

> <EXACT_MASS>
560.44407503

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
70.12790657645324

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

> <ALOGPS_LOGP>
8.74

> <JCHEM_LOGP>
10.55540715533333

> <ALOGPS_LOGS>
-7.29

> <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>
172.1653

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007047

> <GENERIC_NAME>
DG(14:1(9Z)/18:3(9Z,12Z,15Z)/0:0)

> <SYNONYMS>
1-myristoleoyl-2-a-linolenoyl-sn-glycerol; 1-myristoleoyl-2-alpha-linolenoyl-sn-glycerol; DAG(14:1/18:3); DAG(14:1n5/18:3n3); DAG(14:1w5/18:3w3); DAG(32:4); DG(14:1/18:3); DG(14:1n5/18:3n3); DG(14:1w5/18:3w3); DG(32:4); Diacylglycerol; Diacylglycerol(14:1/18:3); Diacylglycerol(14:1n5/18:3n3); Diacylglycerol(14:1w5/18:3w3); Diacylglycerol(32:4); Diglyceride

$$$$