Mrv0541 02241210592D
45 47 0 0 0 0 999 V2000
-8.8665 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8665 -1.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1527 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4403 -1.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4403 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1527 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8665 0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4403 0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1527 -1.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2271 -2.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6426 -1.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7251 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0099 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2946 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5794 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2946 0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8642 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1490 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7185 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1422 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1422 -1.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2878 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0030 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0030 -1.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 -0.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1859 0.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7388 1.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3262 1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5174 1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9039 2.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5599 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0454 1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8665 1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7097 2.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 39 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
38 39 1 0 0 0 0
39 41 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
M END
> <DATABASE_ID>
FDB016933
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CC(CC(C)=O)OC1(C)CC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+
> <INCHI_KEY>
YCHOPPKXFCUQHM-OMSIYMKDSA-N
> <FORMULA>
C40H56O5
> <MOLECULAR_WEIGHT>
616.8696
> <EXACT_MASS>
616.412774902
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
74.65714054273745
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
> <ALOGPS_LOGP>
7.46
> <JCHEM_LOGP>
7.436851556000002
> <ALOGPS_LOGS>
-6.23
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.5687785189617
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.708249289180841
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3638091418760974
> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001
> <JCHEM_REFRACTIVITY>
193.09210000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.60e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016933
> <GENERIC_NAME>
Crassostrea Secocarotenoid
$$$$