Mrv1652305221920312D
52 51 0 0 0 0 999 V2000
-2.4750 -11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -7.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -5.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12 11 2 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
21 11 1 0 0 0 0
22 12 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 15 2 0 0 0 0
26 16 2 0 0 0 0
27 17 1 0 0 0 0
28 18 1 0 0 0 0
29 15 1 0 0 0 0
30 16 1 0 0 0 0
31 17 1 0 0 0 0
32 18 1 0 0 0 0
33 1 1 0 0 0 0
33 2 1 0 0 0 0
33 19 2 0 0 0 0
34 3 1 0 0 0 0
34 4 1 0 0 0 0
34 20 2 0 0 0 0
35 5 1 0 0 0 0
35 21 2 0 0 0 0
35 25 1 0 0 0 0
36 6 1 0 0 0 0
36 22 2 0 0 0 0
36 26 1 0 0 0 0
37 7 1 0 0 0 0
37 23 1 0 0 0 0
37 27 2 0 0 0 0
38 8 1 0 0 0 0
38 24 1 0 0 0 0
38 28 2 0 0 0 0
39 9 1 0 0 0 0
39 29 2 0 0 0 0
39 31 1 0 0 0 0
40 10 1 0 0 0 0
40 30 2 0 0 0 0
40 32 1 0 0 0 0
41 11 1 0 0 0 0
42 12 1 0 0 0 0
43 15 1 0 0 0 0
44 16 1 0 0 0 0
45 21 1 0 0 0 0
46 22 1 0 0 0 0
47 25 1 0 0 0 0
48 26 1 0 0 0 0
49 27 1 0 0 0 0
50 28 1 0 0 0 0
51 29 1 0 0 0 0
52 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015896
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(CC\C(C)=C(/[H])\C(\[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)C([H])=C([H])C(\[H])=C(\C)CC\C([H])=C(\C)CCC=C(C)C)=C(/C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15-,26-16+,35-21+,36-22+,37-27-,38-28-,39-29+,40-30-
> <INCHI_KEY>
BIWLELKAFXRPDE-ZKZMNQNVSA-N
> <FORMULA>
C40H60
> <MOLECULAR_WEIGHT>
540.9044
> <EXACT_MASS>
540.46950192
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
100
> <JCHEM_AVERAGE_POLARIZABILITY>
71.33551304412816
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6Z,10Z,12E,14E,16E,18E,20Z,22E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene
> <ALOGPS_LOGP>
9.38
> <JCHEM_LOGP>
12.655675132666666
> <ALOGPS_LOGS>
-6.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
195.5728
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.37e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6Z,10Z,12E,14E,16E,18E,20Z,22E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015896
> <GENERIC_NAME>
7,7',8,8'-Tetrahydrolycopene
$$$$