Mrv0541 05061308442D
43 45 0 0 0 0 999 V2000
-1.4586 4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9336 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5338 0.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6153 0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 -0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0845 -0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9336 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9336 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1711 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 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
-1.0461 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9336 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 0.1105 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
1.4289 1.6500 0.0000 C 0 0 0 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
-5.1711 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 11 2 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
17 13 2 0 0 0 0
18 14 2 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
22 21 2 0 0 0 0
24 23 2 0 0 0 0
29 1 1 0 0 0 0
29 15 2 0 0 0 0
29 17 1 0 0 0 0
30 2 1 0 0 0 0
30 16 2 0 0 0 0
30 18 1 0 0 0 0
31 3 1 0 0 0 0
31 19 2 0 0 0 0
31 21 1 0 0 0 0
32 4 1 0 0 0 0
32 20 2 0 0 0 0
32 23 1 0 0 0 0
33 5 1 0 0 0 0
33 25 1 0 0 0 0
34 25 1 0 0 0 0
34 26 1 0 0 0 0
35 27 1 0 0 0 0
35 28 1 0 0 0 0
36 22 1 0 0 0 0
36 33 2 0 0 0 0
37 6 1 0 0 0 0
37 7 1 0 0 0 0
37 26 1 0 0 0 0
37 36 1 0 0 0 0
38 8 1 0 0 0 0
38 9 1 0 0 0 0
38 27 1 0 0 0 0
39 10 1 0 0 0 0
39 28 1 0 0 0 0
40 24 1 0 0 0 0
40 38 1 0 0 0 0
40 39 1 0 0 0 0
41 34 1 0 0 0 0
42 35 1 0 0 0 0
43 39 1 0 0 0 0
43 40 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021712
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15-,30-16+,31-19+,32-20-
> <INCHI_KEY>
OFNSUWBAQRCHAV-SPHDKFQHSA-N
> <FORMULA>
C40H56O3
> <MOLECULAR_WEIGHT>
584.8708
> <EXACT_MASS>
584.422945658
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
73.96559281896398
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(1E,3Z,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
> <ALOGPS_LOGP>
8.37
> <JCHEM_LOGP>
7.804052578333334
> <ALOGPS_LOGS>
-5.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.907213404525137
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684034106125
> <JCHEM_PKA_STRONGEST_BASIC>
-1.089506579901021
> <JCHEM_POLAR_SURFACE_AREA>
52.99
> <JCHEM_REFRACTIVITY>
193.6389
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.58e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3Z,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021712
> <GENERIC_NAME>
cis-Antheraxanthin
$$$$