1-decanoyl-2-tetradecanoyl-3-(9Z-tetradecenoyl)-sn-glycerol TG(10:0/14:0/14:1(9Z))
  Mrv1652306231617492D          

 48 47  0  0  1  0            999 V2000
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   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1489   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1515   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
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M  END
> <DATABASE_ID>
YMDB15604

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H76O6/c1-4-7-10-13-16-18-20-22-25-28-31-34-40(43)46-37-38(36-45-39(42)33-30-27-24-15-12-9-6-3)47-41(44)35-32-29-26-23-21-19-17-14-11-8-5-2/h13,16,38H,4-12,14-15,17-37H2,1-3H3/b16-13-/t38-/m0/s1

> <INCHI_KEY>
AOCYBYHWXQEIFU-OIUYJQMASA-N

> <FORMULA>
C41H76O6

> <MOLECULAR_WEIGHT>
665.053

> <EXACT_MASS>
664.564190167

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.40906035193917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(decanoyloxy)-2-(tetradecanoyloxy)propyl (9Z)-tetradec-9-enoate

> <ALOGPS_LOGP>
9.95

> <JCHEM_LOGP>
14.116539377666664

> <ALOGPS_LOGS>
-7.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
196.39690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(decanoyloxy)-2-(tetradecanoyloxy)propyl (9Z)-tetradec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB15604

> <GENERIC_NAME>
TG(10:0/14:0/14:1(9Z))

$$$$