Mrv1652303302019532D          

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   17.0863   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8008   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6216   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
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  9 10  1  0  0  0  0
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  6 46  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000942

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H80O5/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/h39,42H,3-38H2,1-2H3/t39-/m0/s1

> <INCHI_KEY>
SCGCTMVKIGULND-KDXMTYKHSA-N

> <FORMULA>
C41H80O5

> <MOLECULAR_WEIGHT>
653.0709

> <EXACT_MASS>
652.60057567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.1872904526045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadecanoyloxy)propyl icosanoate

> <ALOGPS_LOGP>
10.51

> <JCHEM_LOGP>
14.670505771999999

> <ALOGPS_LOGS>
-7.63

> <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>
195.3049

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000942

> <GENERIC_NAME>
DG(20:0/18:0/0:0)

$$$$