1-(13Z-eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycerol DG(20:1(13Z)/18:2(9Z,12Z)/0:0)
  Mrv1652303302021482D          

 47 46  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7150   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0009   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2868   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8585   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1444   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4303   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0021   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2879   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5738   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8597   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0347   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3206   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6065   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1782   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -9.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0038   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2897   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8615   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1473   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4332   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7191   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4659   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7517   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9267   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2126   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4985   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3561   -8.1443    0.0000 C   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
 29  6  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  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
 20 21  1  0  0  0  0
 21 22  2  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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB002603

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12-15,18,21,39,42H,3-11,16-17,19-20,22-38H2,1-2H3/b14-12-,15-13-,21-18-/t39-/m1/s1

> <INCHI_KEY>
INSXRVJWOIYDGT-FTXGAYNNSA-N

> <FORMULA>
C41H74O5

> <MOLECULAR_WEIGHT>
647.038

> <EXACT_MASS>
646.553625483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.38153714822246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (13Z)-icos-13-enoate

> <ALOGPS_LOGP>
10.34

> <JCHEM_LOGP>
13.584740801999997

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
198.6547

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (13Z)-icos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002603

> <GENERIC_NAME>
DG(20:1(13Z)/18:2(9Z,12Z)/0:0)

$$$$