Mrv1533004241518542D
26 25 0 0 0 0 999 V2000
19.5197 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8052 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0908 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3763 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6618 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9474 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2329 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5184 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8039 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6605 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9461 7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6605 8.3822 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
20.2342 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9487 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6631 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3776 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0921 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8065 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5210 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2355 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9499 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6644 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3789 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6644 6.3197 0.0000 O 0 5 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 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 2 0 0 0 0
12 14 1 0 0 0 0
1 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
M CHG 2 14 -1 26 -1
M END
> <DATABASE_ID>
HMDB0304342
> <DATABASE_NAME>
hmdb
> <SMILES>
[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)/p-2
> <INCHI_KEY>
DGXRZJSPDXZJFG-UHFFFAOYSA-L
> <FORMULA>
C22H40O4
> <MOLECULAR_WEIGHT>
368.559
> <EXACT_MASS>
368.293756928
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
66
> <JCHEM_AVERAGE_POLARIZABILITY>
47.28870334305175
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
docosanedioate
> <ALOGPS_LOGP>
7.86
> <JCHEM_LOGP>
7.603753002666665
> <ALOGPS_LOGS>
-6.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.253049650892543
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650989659564581
> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999
> <JCHEM_REFRACTIVITY>
128.02919999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.14e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
docosanedioate
> <JCHEM_VEBER_RULE>
0
$$$$