Mrv1652304102102412D
20 19 0 0 0 0 999 V2000
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
7.9993 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1427 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1427 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5717 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5717 2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2862 2.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 2.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 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
16 17 1 0 0 0 0
16 18 2 0 0 0 0
1 19 2 0 0 0 0
1 20 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340892
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCCCCC\C=C/C=C\CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H26O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-3,5H,4,6-14H2,(H,17,18)(H,19,20)/b2-1-,5-3-
> <INCHI_KEY>
FLNVBCVHUHCFIO-NWJCXACMSA-N
> <FORMULA>
C16H26O4
> <MOLECULAR_WEIGHT>
282.38
> <EXACT_MASS>
282.183109317
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
33.34339594491659
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(6Z,8Z)-hexadeca-6,8-dienedioic acid
> <ALOGPS_LOGP>
3.88
> <JCHEM_LOGP>
4.212497699333333
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.193888360245153
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.581321237103179
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
80.98219999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.34e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6Z,8Z)-hexadeca-6,8-dienedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$