Mrv1652304102105042D
12 11 0 0 0 0 999 V2000
1.0461 -1.4289 0.0000 C 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
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
1.0461 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 -0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -0.1914 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
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
7 9 2 0 0 0 0
1 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340980
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCCC\C=C/C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3-
> <INCHI_KEY>
BNTPVRGYUHJFHN-HYXAFXHYSA-N
> <FORMULA>
C8H12O4
> <MOLECULAR_WEIGHT>
172.18
> <EXACT_MASS>
172.073558866
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
17.187003005367295
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2Z)-oct-2-enedioic acid
> <ALOGPS_LOGP>
1.14
> <JCHEM_LOGP>
1.3776151823333334
> <ALOGPS_LOGS>
-1.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.910202421504834
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.145957184965919
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
43.0343
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.06e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-octenedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$