Mrv0541 02231221002D          

 37 36  0  0  1  0            999 V2000
   22.6055   -3.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9304   -4.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2552   -3.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2806   -4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5801   -4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4035   -4.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.0063   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.8643   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   17.7222   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4366   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1511   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8656   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8656   -2.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5181   -5.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4009   -5.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153   -4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8298   -5.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5443   -4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2588   -5.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9733   -5.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6877   -4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4022   -5.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1167   -4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8311   -5.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5456   -4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2601   -5.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9746   -4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6891   -5.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6891   -6.2218    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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
  5 20  1  0  0  0  0
  2 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  6  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007009

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H58O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,29,32H,3-9,11,13-28H2,1-2H3/b12-10-/t29-/m0/s1

> <INCHI_KEY>
YXMZUGRMRIHNJM-YFILLSJLSA-N

> <FORMULA>
C31H58O5

> <MOLECULAR_WEIGHT>
510.7892

> <EXACT_MASS>
510.428424966

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
64.9760642082293

> <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)-tetradec-9-enoate

> <ALOGPS_LOGP>
9.02

> <JCHEM_LOGP>
9.862897465333333

> <ALOGPS_LOGS>
-7.20

> <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>
150.41150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007009

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

> <SYNONYMS>
1-myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride

$$$$