Mrv0541 05061308212D
32 31 0 0 0 0 999 V2000
11.7711 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4907 -5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2039 -5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4855 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4907 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2000 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7762 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0618 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6289 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3434 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0579 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7724 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4868 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2013 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9158 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6302 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3447 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0592 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7737 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4881 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2026 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9171 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6315 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3460 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3473 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0605 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6328 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7749 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9184 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4894 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2039 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 2 0 0 0 0
10 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 9 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 3 1 0 0 0 0
32 30 1 0 0 0 0
32 31 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0035279
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(C)CCC\C=C\CC
> <INCHI_IDENTIFIER>
InChI=1S/C32H64/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-32(3)30-28-26-9-7-5-2/h7,9,32H,4-6,8,10-31H2,1-3H3/b9-7+
> <INCHI_KEY>
NEIFCRYWKMLIFK-VQHVLOKHSA-N
> <FORMULA>
C32H64
> <MOLECULAR_WEIGHT>
448.8506
> <EXACT_MASS>
448.500802048
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
66.2119970330841
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3E)-8-methylhentriacont-3-ene
> <ALOGPS_LOGP>
11.27
> <JCHEM_LOGP>
14.17045195733333
> <ALOGPS_LOGS>
-8.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
150.0984
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.43e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E)-8-methylhentriacont-3-ene
> <JCHEM_VEBER_RULE>
0
$$$$