Mrv0541 02231220242D          

 65 64  0  0  1  0            999 V2000
   16.0638   -7.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6349   -8.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7782   -8.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3494   -9.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9204   -7.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059   -6.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4941   -7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2085   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625  -14.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7769  -14.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7795   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9229   -7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625  -15.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7769  -13.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0651   -7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6375   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3481  -16.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4915  -13.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3506   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3520   -7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3481  -16.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4915  -12.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6362   -7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0663   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337  -17.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059  -11.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9217   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7809   -7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337  -18.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059  -11.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4953   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2072   -7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9190  -18.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9204  -10.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2098   -7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9190  -19.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4928   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9204   -9.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9242   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047  -19.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7782   -7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6349   -9.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3494   -7.4234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3494   -8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6349   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4915   -7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7769   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625   -7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3481   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612   -8.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612   -9.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337   -7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467   -8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759   -9.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337   -8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467   -7.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759  -10.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9190   -8.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902  -11.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047  -10.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9190   -9.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337   -9.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9190  -11.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337  -10.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
 43  1  1  6  0  0  0
  2 42  1  0  0  0  0
  2 44  1  0  0  0  0
  3 41  2  0  0  0  0
  4 42  2  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 46  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 37  1  0  0  0  0
 33 36  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 53  2  0  0  0  0
 51 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 58 60  2  0  0  0  0
 59 62  2  0  0  0  0
 60 61  1  0  0  0  0
 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
 63 65  1  0  0  0  0
 64 65  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005398

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,19,25,28,32,34,40,43,56H,4-15,17-18,20-24,26-27,29-31,33,35-39,41-42,44-55H2,1-3H3/b19-16-,28-25-,34-32-,43-40-/t56-/m1/s1

> <INCHI_KEY>
CIRJQIDEADRSMG-AFBSTAJUSA-N

> <FORMULA>
C59H106O6

> <MOLECULAR_WEIGHT>
911.4693

> <EXACT_MASS>
910.798941124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
120.95333722869044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
10.90

> <JCHEM_LOGP>
21.03301037766667

> <ALOGPS_LOGS>
-8.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.56590758366778

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
282.56469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005398

> <GENERIC_NAME>
TG(18:0/18:0/20:4(5Z,8Z,11Z,14Z))[iso3]

> <SYNONYMS>
1-stearoyl-2-stearoyl-3-arachidonoyl-glycerol; TAG(18:0/18:0/20:4); TAG(18:0/18:0/20:4n6); TAG(18:0/18:0/20:4w6); TAG(56:4); TG(18:0/18:0/20:4); TG(18:0/18:0/20:4n6); TG(18:0/18:0/20:4w6); TG(56:4); Tracylglycerol(18:0/18:0/20:4); Tracylglycerol(18:0/18:0/20:4n6); Tracylglycerol(18:0/18:0/20:4w6); Tracylglycerol(56:4); Triacylglycerol; Triglyceride

$$$$