Mrv1652304102101172D
15 14 0 0 0 0 999 V2000
4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.0329 0.0000 O 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
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
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
1 14 2 0 0 0 0
1 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340661
> <DATABASE_NAME>
hmdb
> <SMILES>
C\C=C\CC(O)CCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H22O3/c1-2-3-8-11(13)9-6-4-5-7-10-12(14)15/h2-3,11,13H,4-10H2,1H3,(H,14,15)/b3-2+
> <INCHI_KEY>
ZJNLSMFKTXXWNL-NSCUHMNNSA-N
> <FORMULA>
C12H22O3
> <MOLECULAR_WEIGHT>
214.305
> <EXACT_MASS>
214.156894568
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
25.404445829137263
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(10E)-8-hydroxydodec-10-enoic acid
> <ALOGPS_LOGP>
3.16
> <JCHEM_LOGP>
2.729667934
> <ALOGPS_LOGS>
-2.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.401262364370652
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.769394988580104
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3110882579214351
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
61.4657
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.44e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10E)-8-hydroxydodec-10-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$