Mrv1652304102102312D
19 18 0 0 0 0 999 V2000
1.7605 1.8414 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
2.4750 0.6039 0.0000 O 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 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1908 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6197 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3342 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0487 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7631 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4776 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1921 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4776 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
5 6 1 0 0 0 0
6 7 1 0 0 0 0
8 7 1 4 0 0 0
8 9 2 0 0 0 0
10 9 1 4 0 0 0
10 11 2 0 0 0 0
12 11 1 4 0 0 0
12 13 2 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
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>
HMDB0340874
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCCCC=CC=CC=CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-6H,7-13H2,(H,16,17)(H,18,19)
> <INCHI_KEY>
XAQVUPPJNPTZEW-UHFFFAOYSA-N
> <FORMULA>
C15H22O4
> <MOLECULAR_WEIGHT>
266.337
> <EXACT_MASS>
266.151809188
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
31.187691323116525
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
pentadeca-5,7,9-trienedioic acid
> <ALOGPS_LOGP>
3.42
> <JCHEM_LOGP>
3.406007377666666
> <ALOGPS_LOGS>
-3.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.174725539002866
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5720471881093765
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
77.4978
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.73e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentadeca-5,7,9-trienedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$