Mrv0541 02241201032D          

 62 61  0  0  1  0            999 V2000
   20.3892   -6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4281   -7.5036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4668   -6.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3891   -5.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5056   -7.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6780   -8.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1833   -8.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -7.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -7.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -7.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2174   -7.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9319   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6464   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3609   -7.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0753   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7898   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5043   -7.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2188   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9333   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6477   -7.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3622   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0767   -7.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7911   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7911   -6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6753   -8.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898   -9.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -8.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8187   -9.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5332   -8.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2477   -9.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622   -8.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6766   -9.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3911   -8.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1056   -9.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8200   -8.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5345   -9.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2490   -8.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9635   -9.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9635   -9.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5285   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430   -5.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6719   -5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3864   -5.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1009   -5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8154   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5299   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2443   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9588   -5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733   -5.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878   -5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1023   -5.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8168   -5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5312   -5.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2457   -5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9602   -5.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6746   -5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6746   -4.6013    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  5  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42  6  1  0  0  0  0
 42 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  2  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  2  0  0  0  0
  4 61  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010517

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-26,28-29,31,36,39,52H,4-7,9-10,12-15,18,21-23,27,30,32-35,37-38,40-51H2,1-3H3/b11-8-,19-16-,20-17-,26-24-,28-25-,31-29-,39-36-/t52-/m0/s1

> <INCHI_KEY>
QLQPGJWRKIHRLY-FEOZVBBGSA-N

> <FORMULA>
C55H92O6

> <MOLECULAR_WEIGHT>
849.3154

> <EXACT_MASS>
848.689390676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
107.89984058225127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
10.44

> <JCHEM_LOGP>
18.16897074766667

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565907583667803

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
267.51050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.29e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010517

> <GENERIC_NAME>
TG(20:4(5Z,8Z,11Z,14Z)/14:0/18:3(9Z,12Z,15Z))[iso6]

$$$$