Mrv1652304052009092D          

 66 65  0  0  1  0            999 V2000
   20.8085   10.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563   -7.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1147   -6.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3188    9.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0126    9.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790   -6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9920   -6.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    8.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7852   -5.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6858   -7.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2168    7.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018   -5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8692   -7.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7271    7.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080   -4.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3589   -7.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4209    6.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7245   -4.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6044    6.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    6.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2775    6.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9713    5.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1548    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8486    5.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0307   -3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1548   -5.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3589    4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8473   -3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0527    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4610   -5.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1535   -2.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5630    2.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9700   -2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2568   -3.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2762   -2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8899    2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7465   -2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5837    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0527   -2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6444    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382   -0.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3989   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7672    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5424   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8886   -0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2568    2.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7258   -1.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2155   -1.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4610    0.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8486   -0.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5630   -8.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5424   -7.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4002    7.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7672    7.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6444    6.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0320    4.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    3.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0734    2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8279    0.5233    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
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  2  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
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 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
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 44 41  1  0  0  0  0
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 48 46  1  0  0  0  0
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 51 45  1  0  0  0  0
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 55 49  1  0  0  0  0
 56 47  1  0  0  0  0
 56 50  1  0  0  0  0
 48 57  1  6  0  0  0
 57 51  1  0  0  0  0
 58 15  1  0  0  0  0
 59 18  1  0  0  0  0
 60 23  1  0  0  0  0
 61 24  1  0  0  0  0
 62 26  1  0  0  0  0
 63 27  1  0  0  0  0
 64 32  1  0  0  0  0
 65 35  1  0  0  0  0
 48 66  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0097208

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2/h15,18,23-24,26-27,32,35,48H,4-14,16-17,19-22,25,28-31,33-34,36-47H2,1-3H3/b18-15-,24-23-,27-26-,35-32-/t48-/m0/s1

> <INCHI_KEY>
ZSUZIJGEAFVZEM-JJZGOEQCSA-N

> <FORMULA>
C51H90O6

> <MOLECULAR_WEIGHT>
799.275

> <EXACT_MASS>
798.673740618

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
104.3039511012893

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (8Z,11Z)-icosa-5,8,11-trienoate

> <ALOGPS_LOGP>
10.62

> <JCHEM_LOGP>
17.47646105766667

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565907583667802

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
245.75670000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.20e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (8Z,11Z)-icosa-5,8,11-trienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0097208

> <GENERIC_NAME>
TG(14:0/14:1(9Z)/20:3(5Z,8Z,11Z))

$$$$