Mrv1652303202019002D
20 19 0 0 0 0 999 V2000
19.2651 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5506 -9.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8361 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1216 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4070 -9.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6925 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9779 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2634 -9.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5489 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8343 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1198 -9.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4053 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6907 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9762 -9.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2617 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5471 -9.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8326 -9.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1181 -9.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1181 -8.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4035 -9.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 2 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 2 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 2 0 0 0 0
20 18 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00480
> <DATABASE_NAME>
LMDB
> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-
> <INCHI_KEY>
JIWBIWFOSCKQMA-LTKCOYKYSA-N
> <FORMULA>
C18H28O2
> <MOLECULAR_WEIGHT>
276.4137
> <EXACT_MASS>
276.20893014
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
33.10997676136738
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid
> <ALOGPS_LOGP>
6.19
> <JCHEM_LOGP>
5.698033481
> <ALOGPS_LOGS>
-5.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.922492763245736
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
90.752
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.02e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
stearidonic acid
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00480
> <GENERIC_NAME>
Stearidonic acid
$$$$