Mrv1652304052023122D          

 67 66  0  0  0  0            999 V2000
    6.2558   15.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   15.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   16.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   14.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857   15.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076   14.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   15.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   14.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   14.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   13.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   13.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   13.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   13.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   13.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   14.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   14.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   15.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486   15.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   16.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   15.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799   15.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477   14.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0696   13.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374   13.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8833   12.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592   12.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270   11.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489   11.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   10.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386    9.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    9.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    8.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305    9.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764    8.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    8.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3580    6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799    6.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    5.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0696    5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    5.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    5.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3580   15.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1040   15.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1718   14.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821   15.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5281   15.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2062   15.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9522   15.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6303   15.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3763   15.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0545   16.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8004   15.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4786   16.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2245   15.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2923   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0383   14.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1061   13.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4280   13.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4958   12.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2417   12.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9199   12.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6658   12.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3440   12.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0900   12.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7681   12.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
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 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0104015

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h8,11,16-17,19-20,25-28,32-33,38,41,58H,4-7,9-10,12-15,18,21-24,29-31,34-37,39-40,42-57H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,32-26-,33-27-,41-38-

> <INCHI_KEY>
YUPYYEKEFGBPLY-FVEUQFROSA-N

> <FORMULA>
C61H104O6

> <MOLECULAR_WEIGHT>
933.4749

> <EXACT_MASS>
932.78329106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
121.85475870913245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
20.836382737666668

> <ALOGPS_LOGS>
-8.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565868619786543

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
295.1164999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0104015

> <GENERIC_NAME>
TG(18:1(9Z)/22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

$$$$