1-tetradecanoyl-2,3-di-(9Z-tetradecenoyl)-sn-glycerol TG(14:0/14:1(9Z)/14:1(9Z))
  Mrv1652304052009092D          

 52 51  0  0  1  0            999 V2000
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   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   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
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   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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   12.5798   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
YMDB15640

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h13,15-16,18,42H,4-12,14,17,19-41H2,1-3H3/b16-13-,18-15-/t42-/m1/s1

> <INCHI_KEY>
HKBRNPMKKXITTF-DMJMOBCLSA-N

> <FORMULA>
C45H82O6

> <MOLECULAR_WEIGHT>
719.145

> <EXACT_MASS>
718.61114036

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.75866692185515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (9Z)-tetradec-9-enoate

> <ALOGPS_LOGP>
10.32

> <JCHEM_LOGP>
15.532892381

> <ALOGPS_LOGS>
-7.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
215.91750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (9Z)-tetradec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB15640

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

$$$$