Mrv1652304102104352D
25 24 0 0 0 0 999 V2000
7.4250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7118 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4263 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1408 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8552 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5697 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2842 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7131 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 -0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7105 -4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 -3.4618 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 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 1 0 0 0 0
14 15 2 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
1 24 2 0 0 0 0
1 25 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340943
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h9-10H,2-8,11-22H2,1H3,(H,24,25)/b10-9-
> <INCHI_KEY>
BRCMIDDAOIVEAZ-KTKRTIGZSA-N
> <FORMULA>
C23H44O2
> <MOLECULAR_WEIGHT>
352.603
> <EXACT_MASS>
352.334130657
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
47.750914760666156
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(14Z)-tricos-14-enoic acid
> <ALOGPS_LOGP>
9.22
> <JCHEM_LOGP>
9.006641775999999
> <ALOGPS_LOGS>
-7.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
110.40719999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.92e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(14Z)-tricos-14-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$