Mrv0541 02251208042D
23 22 0 0 1 0 999 V2000
4.1099 -15.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 -14.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5388 -15.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2532 -14.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9677 -15.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6820 -14.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3964 -15.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1109 -14.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8253 -15.3797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5397 -14.9671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2541 -15.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9685 -14.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6829 -15.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3974 -14.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1117 -15.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8262 -14.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5406 -15.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2550 -14.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9695 -15.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2550 -14.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6820 -14.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5397 -14.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8253 -16.2046 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
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 2 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 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 1 0 0 0 0
20 18 2 0 0 0 0
6 21 1 6 0 0 0
10 22 1 1 0 0 0
9 23 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023419
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H](O)[C@@H](O)CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17+/m0/s1
> <INCHI_KEY>
NTVFQBIHLSPEGQ-SYMVGPSASA-N
> <FORMULA>
C18H34O5
> <MOLECULAR_WEIGHT>
330.4596
> <EXACT_MASS>
330.240624198
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
39.10363721885078
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(9S,10R,11E,13S)-9,10,13-trihydroxyoctadec-11-enoic acid
> <ALOGPS_LOGP>
3.76
> <JCHEM_LOGP>
3.24727271
> <ALOGPS_LOGS>
-3.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.636226193576103
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325350751434
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8471920611950203
> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001
> <JCHEM_REFRACTIVITY>
91.79469999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.53e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(9S,10R,11E,13S)-9,10,13-trihydroxyoctadec-11-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023419
> <GENERIC_NAME>
9,10,13-TriHOME
$$$$