Mrv0541 02231220262D          

 61 60  0  0  1  0            999 V2000
   17.5270   -8.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980   -9.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3836   -8.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2416   -9.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126  -11.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6692   -7.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0993   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8138   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3850   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3864   -6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1008   -5.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5285   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3864   -7.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1008   -5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6692  -13.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6704   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546  -13.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6692  -12.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2428   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546  -14.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6718   -7.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8152   -4.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3836  -12.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9560   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2402   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2402  -14.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9573   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6718   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8152   -3.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3836  -11.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126   -8.7232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9546   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6678   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2416   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968  -16.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126   -9.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2402  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980  -10.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6678  -16.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5297   -3.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256  -16.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6692   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533   -8.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2388   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2388  -16.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2388   -9.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2388  -12.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2388  -11.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5244   -9.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533  -12.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5244  -10.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533  -13.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2388  -13.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 35  1  1  6  0  0  0
  1 38  1  0  0  0  0
  2 40  1  0  0  0  0
  2 45  1  0  0  0  0
  3 43  1  0  0  0  0
  3 49  1  0  0  0  0
  4 38  2  0  0  0  0
  5 45  2  0  0  0  0
  6 49  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 30  1  0  0  0  0
 20 29  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 38  1  0  0  0  0
 28 36  1  0  0  0  0
 29 41  1  0  0  0  0
 30 32  2  0  0  0  0
 31 37  1  0  0  0  0
 33 47  1  0  0  0  0
 34 45  1  0  0  0  0
 35 40  1  0  0  0  0
 35 43  1  0  0  0  0
 36 49  1  0  0  0  0
 37 51  1  0  0  0  0
 39 42  1  0  0  0  0
 39 44  1  0  0  0  0
 41 48  2  0  0  0  0
 42 46  1  0  0  0  0
 44 48  1  0  0  0  0
 46 50  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  2  0  0  0  0
 52 54  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005440

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-28,52H,4-15,17-18,20,22-23,29-51H2,1-3H3/b19-16-,24-21-,27-25-,28-26-/t52-/m1/s1

> <INCHI_KEY>
WHSWXEYWNPTUPW-HNJDVRDNSA-N

> <FORMULA>
C55H98O6

> <MOLECULAR_WEIGHT>
855.363

> <EXACT_MASS>
854.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
111.6061028609166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
19.254735717666666

> <ALOGPS_LOGS>
-8.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
264.1607

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005440

> <GENERIC_NAME>
TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6]

> <SYNONYMS>
1-palmitoleoyl-2-oleoyl-3-linoleoyl-glycerol; TAG(16:1/18:1/18:2); TAG(16:1n7/18:1n9/18:2n6); TAG(16:1w7/18:1w9/18:2w6); TAG(52:4); TG(16:1/18:1/18:2); TG(16:1n7/18:1n9/18:2n6); TG(16:1w7/18:1w9/18:2w6); TG(52:4); Tracylglycerol(16:1/18:1/18:2); Tracylglycerol(16:1n7/18:1n9/18:2n6); Tracylglycerol(16:1w7/18:1w9/18:2w6); Tracylglycerol(52:4); Triacylglycerol; Triglyceride

$$$$