Mrv1652304052014442D          

 64 63  0  0  1  0            999 V2000
    9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1125  -22.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000  -20.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5000  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6375  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250  -15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4000  -15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2125  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1625  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6875  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9250  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7500   -5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1125  -16.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000  -12.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
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 16 13  1  0  0  0  0
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 34 31  1  0  0  0  0
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 58 52  1  0  0  0  0
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 61 18  1  0  0  0  0
 62 20  1  0  0  0  0
 63 23  1  0  0  0  0
 50 64  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0100038

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h15,18,20,23,50H,4-14,16-17,19,21-22,24-49H2,1-3H3/b18-15-,23-20-/t50-/m1/s1

> <INCHI_KEY>
HAHVPPVRPWNLPZ-KBPAKABXSA-N

> <FORMULA>
C53H98O6

> <MOLECULAR_WEIGHT>
831.361

> <EXACT_MASS>
830.736340876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
110.0683665519008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl icosanoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
19.089441701000002

> <ALOGPS_LOGS>
-8.06

> <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>
252.72550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl icosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0100038

> <GENERIC_NAME>
TG(20:0/16:1(9Z)/14:1(9Z))

$$$$