Mrv0541 05061305362D
23 22 0 0 0 0 999 V2000
-4.1467 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 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 1 0 0 0 0
5 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 6 2 0 0 0 0
11 7 1 0 0 0 0
12 7 1 0 0 0 0
14 13 1 0 0 0 0
15 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
16 13 1 0 0 0 0
17 11 1 0 0 0 0
17 14 1 0 0 0 0
18 12 1 0 0 0 0
19 15 1 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
22 18 2 0 0 0 0
23 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002905
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCC(O)C\C=C\C(O)CCC(O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H34O5/c1-2-3-4-5-8-15(19)9-6-10-16(20)13-14-17(21)11-7-12-18(22)23/h6,10,15-17,19-21H,2-5,7-9,11-14H2,1H3,(H,22,23)/b10-6+
> <INCHI_KEY>
LGADJSRSYLFTSG-UXBLZVDNSA-N
> <FORMULA>
C18H34O5
> <MOLECULAR_WEIGHT>
330.4596
> <EXACT_MASS>
330.240624198
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
40.29207567043365
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(9E)-5,8,12-trihydroxyoctadec-9-enoic acid
> <ALOGPS_LOGP>
3.90
> <JCHEM_LOGP>
2.7795503299999997
> <ALOGPS_LOGS>
-3.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.740958942206074
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.533023051597318
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3111154116250598
> <JCHEM_POLAR_SURFACE_AREA>
97.99
> <JCHEM_REFRACTIVITY>
92.25669999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(9E)-5,8,12-trihydroxyoctadec-9-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002905
> <GENERIC_NAME>
5,8,12-Trihydroxy-9-octadecenoic acid
$$$$