Mrv1652304102102052D
21 20 0 0 0 0 999 V2000
-0.3829 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 5.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 6.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 5.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 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 2 0 0 0 0
2 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340797
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(CCCCCC(O)=O)=C(/[H])CCCC(O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H24O5/c15-12(11-14(18)19)9-7-5-3-1-2-4-6-8-10-13(16)17/h1,3,12,15H,2,4-11H2,(H,16,17)(H,18,19)/b3-1-
> <INCHI_KEY>
WKIRPSHPFFAUKT-IWQZZHSRSA-N
> <FORMULA>
C14H24O5
> <MOLECULAR_WEIGHT>
272.341
> <EXACT_MASS>
272.162373873
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
30.286618047721237
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(7Z)-3-hydroxytetradec-7-enedioic acid
> <ALOGPS_LOGP>
2.08
> <JCHEM_LOGP>
2.454470959000001
> <ALOGPS_LOGS>
-2.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.070467400846714
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.425318095896955
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798825844916167
> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001
> <JCHEM_REFRACTIVITY>
72.17909999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.39e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7Z)-3-hydroxytetradec-7-enedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$