Mrv1652304102105072D
13 12 0 0 0 0 999 V2000
3.3000 1.4289 0.0000 O 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
2.0625 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
7 6 1 4 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 2 0 0 0 0
11 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340986
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(CC=CCCC(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-2,6,9H,3-5H2,(H,10,11)(H,12,13)
> <INCHI_KEY>
YIUPLHWZFADVFQ-UHFFFAOYSA-N
> <FORMULA>
C8H12O5
> <MOLECULAR_WEIGHT>
188.179
> <EXACT_MASS>
188.068473486
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
18.36875362749793
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-hydroxyoct-4-enedioic acid
> <ALOGPS_LOGP>
0.03
> <JCHEM_LOGP>
0.14680411533333312
> <ALOGPS_LOGS>
-1.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.458365641085385
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.60949778425311
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8227523380973887
> <JCHEM_POLAR_SURFACE_AREA>
94.83
> <JCHEM_REFRACTIVITY>
44.549800000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.71e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyoct-4-enedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$