Mrv1652304102101492D
17 16 0 0 0 0 999 V2000
-0.5743 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 1.3184 0.0000 O 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
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 2 0 0 0 0
7 8 1 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
15 16 1 0 0 0 0
15 17 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340749
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCCCCCC\C=C\CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H22O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h4,6H,1-3,5,7-11H2,(H,14,15)(H,16,17)/b6-4+
> <INCHI_KEY>
VGULBUPPFPXZFD-GQCTYLIASA-N
> <FORMULA>
C13H22O4
> <MOLECULAR_WEIGHT>
242.315
> <EXACT_MASS>
242.151809188
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
28.14072247415648
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4E)-tridec-4-enedioic acid
> <ALOGPS_LOGP>
3.09
> <JCHEM_LOGP>
3.240713361
> <ALOGPS_LOGS>
-3.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.239149552593428
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.630561675374674
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
66.06259999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.41e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4E)-tridec-4-enedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$