Mrv0541 02231221012D          

 38 37  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
   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
    9.2927   -5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221   -5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4363   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510   -5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5800   -5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2943   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9976   -5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7119   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4265   -5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5698   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2845   -5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2845   -5.8515    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
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
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 25 26  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  2  0  0  0  0
 37  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007039

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,30,33H,3-9,11,13-29H2,1-2H3/b12-10-/t30-/m0/s1

> <INCHI_KEY>
XRIOEAXABJXXOB-CCZSOTCQSA-N

> <FORMULA>
C32H60O5

> <MOLECULAR_WEIGHT>
524.8158

> <EXACT_MASS>
524.44407503

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
67.5790804131471

> <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 pentadecanoate

> <ALOGPS_LOGP>
9.25

> <JCHEM_LOGP>
10.307466130333333

> <ALOGPS_LOGS>
-7.26

> <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>
155.01250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007039

> <GENERIC_NAME>
DG(14:1(9Z)/15:0/0:0)

> <SYNONYMS>
1-myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride

$$$$