Mrv1652309272007302D
20 19 0 0 0 0 999 V2000
2.0296 -3.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 -3.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6012 -3.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 -3.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 -3.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 -2.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9358 -3.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6510 -3.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1114 -3.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3963 -3.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7435 -3.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 -3.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1724 -3.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 -3.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6020 -3.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8868 -3.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6811 -3.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8567 -3.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1416 -3.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3648 -3.5086 0.0000 C 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
4 6 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 0 0 0 0
1 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
13 16 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
14 19 1 0 0 0 0
17 10 1 0 0 0 0
8 20 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000365
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
> <INCHI_KEY>
DTOSIQBPPRVQHS-PDBXOOCHSA-N
> <FORMULA>
C18H30O2
> <MOLECULAR_WEIGHT>
278.4296
> <EXACT_MASS>
278.224580204
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
34.98036100681455
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
> <ALOGPS_LOGP>
6.62
> <JCHEM_LOGP>
6.059955137666666
> <ALOGPS_LOGS>
-6.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
89.6354
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.66e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
α linolenic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB01388
> <GENERIC_NAME>
alpha-Linolenic acid
$$$$