Mrv1652309272007412D
20 19 0 0 0 0 999 V2000
-3.7393 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4544 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8826 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5958 -0.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8826 0.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0254 -0.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3102 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5965 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 -0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1669 -0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 -0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8010 -0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 -0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3726 -0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5149 -0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2300 -0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9438 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6582 -0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3718 -0.1932 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
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
9 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
10 15 1 0 0 0 0
19 20 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00131
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
> <INCHI_KEY>
ZQPPMHVWECSIRJ-KTKRTIGZSA-N
> <FORMULA>
C18H34O2
> <MOLECULAR_WEIGHT>
282.4614
> <EXACT_MASS>
282.255880332
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
37.092366766057495
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(9Z)-octadec-9-enoic acid
> <ALOGPS_LOGP>
7.68
> <JCHEM_LOGP>
6.783798451000001
> <ALOGPS_LOGS>
-6.37
> <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>
87.4022
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.21e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
oleic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00131
> <GENERIC_NAME>
Oleic acid
> <SYNONYMS>
(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-9-octadecenoic acid, ion(1-); (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9-(Z)-octadecenoate; 9-(Z)-octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; 9,10-Octadecenoate; 9,10-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Elaate; Elaic acid; Elaidoate; Elaidoic acid; Ethyl linoleate (JAN); L'acide oleique; Metaupon; Oelsauere; Oleat; Oleate; Oleic acid; oleic acid anion; oleic acid extra pure; Oleinate; Oleinic acid; Red oil; Z-9-Octadecenoate; Z-9-Octadecenoic acid
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