Mrv1652303302020102D
25 24 0 0 0 0 999 V2000
-0.8157 -2.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 -3.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3024 -3.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4307 -4.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 -5.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0826 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 -6.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 -7.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 -7.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 -8.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 -7.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0606 -8.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8305 -8.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4722 -8.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2421 -8.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8837 -8.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6536 -8.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7820 -7.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2953 -8.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0652 -8.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7068 -9.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4767 -8.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1935 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9634 -7.5628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 4 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 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 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
M END
> <DATABASE_ID>
CDB001194
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCC=CCCCCCCCCCC(=O)OC(CO)CO
> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h7-8,20,22-23H,2-6,9-19H2,1H3
> <INCHI_KEY>
OTDARJOVCLILGQ-UHFFFAOYSA-N
> <FORMULA>
C21H40O4
> <MOLECULAR_WEIGHT>
356.5399
> <EXACT_MASS>
356.292659768
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
45.46267668526173
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl octadec-11-enoate
> <ALOGPS_LOGP>
6.23
> <JCHEM_LOGP>
5.609255553000001
> <ALOGPS_LOGS>
-5.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.979619369539545
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
104.42609999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.69e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl octadec-11-enoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB001194
> <GENERIC_NAME>
MG(0:0/18:1(11Z)/0:0)
$$$$