Mrv0541 05061312212D
37 36 0 0 0 0 999 V2000
-3.8151 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9007 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1006 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3862 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1901 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9046 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2427 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7599 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4756 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6190 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4717 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3296 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4743 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7612 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3335 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6151 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1888 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0467 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0480 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6177 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9007 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3322 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7624 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3322 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
15 14 1 0 0 0 0
16 6 1 0 0 0 0
17 12 2 0 0 0 0
18 13 1 0 0 0 0
19 14 1 0 0 0 0
20 15 1 0 0 0 0
21 16 1 0 0 0 0
22 17 1 0 0 0 0
23 18 1 0 0 0 0
24 19 1 0 0 0 0
25 20 1 0 0 0 0
26 21 1 0 0 0 0
27 22 1 0 0 0 0
28 23 1 0 0 0 0
29 24 1 0 0 0 0
30 25 1 0 0 0 0
32 2 1 0 0 0 0
32 26 1 0 0 0 0
32 27 1 0 0 0 0
33 28 1 0 0 0 0
33 31 1 0 0 0 0
34 29 1 0 0 0 0
34 31 1 0 0 0 0
35 30 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020902
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCC(C)CC\C=C\CCCCCCCCCC(O)CC(O)CCCCCCCCO
> <INCHI_IDENTIFIER>
InChI=1S/C34H68O3/c1-3-4-5-6-16-21-26-32(2)27-22-17-12-10-8-7-9-11-13-18-23-28-33(36)31-34(37)29-24-19-14-15-20-25-30-35/h12,17,32-37H,3-11,13-16,18-31H2,1-2H3/b17-12+
> <INCHI_KEY>
BOYBJOZTRHQFNM-SFQUDFHCSA-N
> <FORMULA>
C34H68O3
> <MOLECULAR_WEIGHT>
524.9019
> <EXACT_MASS>
524.516846042
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
72.696287639406
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(21E)-25-methyltritriacont-21-ene-1,9,11-triol
> <ALOGPS_LOGP>
9.86
> <JCHEM_LOGP>
10.776679610666665
> <ALOGPS_LOGS>
-7.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.580027371897199
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.87722134438365
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
164.52450000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.09e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(21E)-25-methyltritriacont-21-ene-1,9,11-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020902
> <GENERIC_NAME>
25-Methyl-21-tritriacontene-1,9,11-triol
$$$$