Mrv1652304102102042D
19 18 0 0 0 0 999 V2000
-1.2888 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 3.3809 0.0000 O 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
0.1401 2.5559 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
1.5691 2.5559 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
2.9980 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
5.1414 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
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 1.3184 0.0000 O 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
7.9993 2.1434 0.0000 C 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
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340794
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(CCCCC\C=C\CCCC(O)=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/h2,4,12,15H,1,3,5-11H2,(H,16,17)(H,18,19)/b4-2+
> <INCHI_KEY>
HQPBOFXILHRKOU-DUXPYHPUSA-N
> <FORMULA>
C14H24O5
> <MOLECULAR_WEIGHT>
272.341
> <EXACT_MASS>
272.162373873
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
30.624196369515907
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5E)-12-hydroxytetradec-5-enedioic acid
> <ALOGPS_LOGP>
2.10
> <JCHEM_LOGP>
2.454470959000001
> <ALOGPS_LOGS>
-2.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.104784394027729
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.483592751274335
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7985875186417024
> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001
> <JCHEM_REFRACTIVITY>
72.17909999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.40e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5E)-12-hydroxytetradec-5-enedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$