Mrv1652304102100472D
15 14 0 0 0 0 999 V2000
-2.5263 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 1.4289 0.0000 C 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
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 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
6 5 1 4 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 2 0 0 0 0
13 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340616
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCCCCC=CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H18O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h2,4H,1,3,5-9H2,(H,12,13)(H,14,15)
> <INCHI_KEY>
UMEKKSVQVDIXKL-UHFFFAOYSA-N
> <FORMULA>
C11H18O4
> <MOLECULAR_WEIGHT>
214.261
> <EXACT_MASS>
214.12050906
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
23.818136095382005
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
undec-4-enedioic acid
> <ALOGPS_LOGP>
2.27
> <JCHEM_LOGP>
2.3515760309999996
> <ALOGPS_LOGS>
-2.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.184719073724651
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.582648538878276
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
56.8606
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.19e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
undec-4-enedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$