Mrv0541 05061309242D
44 45 0 0 0 0 999 V2000
14.7009 -5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1299 -8.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5575 -4.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5588 -11.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1286 -7.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9504 -8.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1693 -5.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2299 -5.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9844 -11.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1719 -10.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4154 -7.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7009 -7.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2720 -6.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1299 -10.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4154 -6.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7009 -8.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9865 -6.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2720 -5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4154 -9.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8443 -9.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8431 -5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1286 -5.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6996 -7.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0450 -9.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9852 -6.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7969 -10.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9878 -10.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7009 -6.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4154 -8.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5575 -4.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5588 -10.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4141 -6.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2325 -9.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9852 -6.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3272 -10.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4141 -6.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2733 -9.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6996 -5.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9844 -10.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7022 -9.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2707 -7.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1396 -10.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2733 -8.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1719 -9.1901 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 13 1 0 0 0 0
19 14 2 0 0 0 0
20 14 1 0 0 0 0
22 21 3 0 0 0 0
28 1 1 0 0 0 0
28 15 2 0 0 0 0
28 17 1 0 0 0 0
29 2 1 0 0 0 0
29 16 2 0 0 0 0
29 19 1 0 0 0 0
30 3 1 0 0 0 0
30 18 2 0 0 0 0
30 21 1 0 0 0 0
31 4 1 0 0 0 0
31 20 2 0 0 0 0
32 5 1 0 0 0 0
32 23 1 0 0 0 0
33 6 1 0 0 0 0
33 24 1 0 0 0 0
34 23 1 0 0 0 0
34 25 1 0 0 0 0
35 24 1 0 0 0 0
35 26 1 0 0 0 0
36 22 1 0 0 0 0
36 32 2 0 0 0 0
37 27 1 0 0 0 0
37 31 1 0 0 0 0
38 7 1 0 0 0 0
38 8 1 0 0 0 0
38 25 1 0 0 0 0
38 36 1 0 0 0 0
39 9 1 0 0 0 0
39 10 1 0 0 0 0
39 26 1 0 0 0 0
40 27 1 0 0 0 0
40 33 1 0 0 0 0
40 39 1 0 0 0 0
41 34 1 0 0 0 0
42 35 2 0 0 0 0
43 37 2 0 0 0 0
44 40 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015883
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13-,19-14-,28-15-,29-16+,30-18-,31-20+
> <INCHI_KEY>
BNDHJHDWBOVXQE-DUUAFRJNSA-N
> <FORMULA>
C40H54O4
> <MOLECULAR_WEIGHT>
598.8544
> <EXACT_MASS>
598.402210216
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
72.78013836643015
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one
> <ALOGPS_LOGP>
6.97
> <JCHEM_LOGP>
7.723210195333335
> <ALOGPS_LOGS>
-5.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.12406833018474
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.971285550061722
> <JCHEM_PKA_STRONGEST_BASIC>
-1.170337073067877
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
192.45780000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015883
> <GENERIC_NAME>
Isomytiloxanthin
$$$$