LMFA01030158
Mrv1652305052022592D
22 21 0 0 0 0 999 V2000
18.4557 5.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1659 5.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4557 6.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7402 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0244 5.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3085 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5927 5.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8769 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1610 5.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4452 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7293 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0135 5.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2977 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5819 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8660 5.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1502 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4344 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7185 5.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0028 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2869 5.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5711 5.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 5.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0002925
> <DATABASE_NAME>
bmdb
> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
> <INCHI_KEY>
HOBAELRKJCKHQD-QNEBEIHSSA-N
> <FORMULA>
C20H34O2
> <MOLECULAR_WEIGHT>
306.4828
> <EXACT_MASS>
306.255880332
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
39.01409630611928
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid
> <ALOGPS_LOGP>
7.24
> <JCHEM_LOGP>
6.9490924676666666
> <ALOGPS_LOGS>
-6.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823686047827
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
98.83739999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.71e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dihomo-gamma-linolenic acid
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0002925
> <GENERIC_NAME>
8,11,14-Eicosatrienoic acid
> <SYNONYMS>
(8Z,11Z,14Z)-Icosatrienoate; (8Z,11Z,14Z)-Icosatrienoic acid; (Z,Z,Z)-8,11,14-Eicosatrienoate; (Z,Z,Z)-8,11,14-Eicosatrienoic acid; (Z,Z,Z)-8,11,14-Icosatrienoate; (Z,Z,Z)-8,11,14-Icosatrienoic acid; (Z,Z,Z)-icosatri-8,11,14-enoate; (Z,Z,Z)-icosatri-8,11,14-enoic acid; 8,11,14-all-cis-Eicosatrienoate; 8,11,14-all-cis-Eicosatrienoic acid; 8,11,14-Eicosatrienoate; 8,11,14-Eicosatrienoic acid; 8,11,14-Icosatrienoate; 8,11,14-Icosatrienoic acid; 8Z,11Z,14Z-eicosatrienoate; 8Z,11Z,14Z-eicosatrienoic acid; all-cis-8,11,14-Eicosatrienoate; all-cis-8,11,14-Eicosatrienoic acid; Bishomo-gamma-linolenate; Bishomo-gamma-linolenic acid; cis,cis,cis-8,11,14-Eicosatrienoate; cis,cis,cis-8,11,14-Eicosatrienoic acid; cis-8,11,14-Eicosatrienoate; cis-8,11,14-Eicosatrienoic acid; cis-8,cis-11,cis-14-Eicosatrienoate; cis-8,cis-11,cis-14-Eicosatrienoic acid; DGLA; Dihomo-gamma-linolenate; Dihomo-gamma-linolenic acid; Eicosatrienoate; Eicosatrienoic acid; gamma-Homolinolenate; gamma-Homolinolenic acid; Homo-gamma-linolenate
$$$$