Mrv1652303302019492D          

 49 48  0  0  1  0            999 V2000
   14.0604  -13.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0895   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0604  -12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460  -12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460  -11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315  -10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315  -10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170   -9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170   -8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7736   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9435   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 19 20  1  4  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 37  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 42  2  0  0  0  0
 46 43  2  0  0  0  0
 47 40  1  0  0  0  0
 47 42  1  0  0  0  0
 41 48  1  6  0  0  0
 48 43  1  0  0  0  0
 41 49  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000886

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,41,44H,3-16,18,20-40H2,1-2H3/t41-/m0/s1

> <INCHI_KEY>
MYZCMONKJSYGBD-RWYGWLOXSA-N

> <FORMULA>
C43H82O5

> <MOLECULAR_WEIGHT>
679.1082

> <EXACT_MASS>
678.616225734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.73611175926888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl docos-13-enoate

> <ALOGPS_LOGP>
10.65

> <JCHEM_LOGP>
15.19772144533333

> <ALOGPS_LOGS>
-7.66

> <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>
205.62350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000886

> <GENERIC_NAME>
DG(18:0/22:1(13Z)/0:0)

$$$$