Mrv1533007301517422D
37 37 0 0 1 0 999 V2000
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8469 2.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 2 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 2 0 0 0 0
13 9 1 0 0 0 0
15 14 2 0 0 0 0
19 1 1 0 0 0 0
19 10 2 0 0 0 0
19 12 1 0 0 0 0
20 2 1 0 0 0 0
20 13 2 0 0 0 0
20 14 1 0 0 0 0
21 3 1 0 0 0 0
21 11 2 0 0 0 0
21 18 1 0 0 0 0
22 4 1 0 0 0 0
22 16 1 0 0 0 0
23 16 1 0 0 0 0
23 17 1 0 0 0 0
24 15 1 0 0 0 0
24 22 2 0 0 0 0
25 5 1 0 0 0 0
25 6 1 0 0 0 0
25 17 1 0 0 0 0
25 24 1 0 0 0 0
26 18 2 0 0 0 0
23 27 1 1 0 0 0
28 7 1 0 0 0 0
29 8 1 0 0 0 0
30 9 1 0 0 0 0
31 10 1 0 0 0 0
32 11 1 0 0 0 0
33 12 1 0 0 0 0
34 13 1 0 0 0 0
35 14 1 0 0 0 0
36 15 1 0 0 0 0
23 37 1 6 0 0 0
M END
> <DATABASE_ID>
FDB001759
> <DATABASE_NAME>
foodb
> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@@]([H])(O)CC1(C)C)/C(/[H])=C(\C)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1
> <INCHI_KEY>
PAUIQDPAEDELMC-HEZGKBSMSA-N
> <FORMULA>
C25H34O2
> <MOLECULAR_WEIGHT>
366.545
> <EXACT_MASS>
366.255880335
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
46.011695542379385
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
> <ALOGPS_LOGP>
6.19
> <JCHEM_LOGP>
4.919014767666669
> <ALOGPS_LOGS>
-5.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137
> <JCHEM_PKA_STRONGEST_BASIC>
-1.0894143737389723
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
123.52919999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.57e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB001759
> <GENERIC_NAME>
Apo-12'-zeaxanthinal
$$$$