Mrv1652303302019482D          

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M  END
> <DATABASE_ID>
CDB000870

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,35,38H,3-10,12,14-16,19-21,23,25-34H2,1-2H3/t35-/m0/s1

> <INCHI_KEY>
YFBCIDURFTWKDQ-DHUJRADRSA-N

> <FORMULA>
C37H66O5

> <MOLECULAR_WEIGHT>
590.9169

> <EXACT_MASS>
590.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
74.84409763054694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
9.81

> <JCHEM_LOGP>
11.806466142000001

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
180.25070000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000870

> <GENERIC_NAME>
DG(16:0/18:3(6Z,9Z,12Z)/0:0)

$$$$