Mrv0541 05061309232D
44 45 0 0 0 0 999 V2000
10.7171 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1855 7.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2461 7.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3908 2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3302 2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 7.8375 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
6.4302 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 5.7750 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
23 21 2 0 0 0 0
24 22 3 0 0 0 0
27 1 1 0 0 0 0
27 15 2 0 0 0 0
27 17 1 0 0 0 0
28 2 1 0 0 0 0
28 16 2 0 0 0 0
28 18 1 0 0 0 0
29 3 1 0 0 0 0
29 19 2 0 0 0 0
29 21 1 0 0 0 0
30 4 1 0 0 0 0
30 20 2 0 0 0 0
30 22 1 0 0 0 0
31 5 1 0 0 0 0
32 6 1 0 0 0 0
33 23 1 0 0 0 0
33 31 2 0 0 0 0
34 24 1 0 0 0 0
34 32 2 0 0 0 0
35 25 1 0 0 0 0
36 26 1 0 0 0 0
37 31 1 0 0 0 0
37 35 1 0 0 0 0
38 32 1 0 0 0 0
38 36 1 0 0 0 0
39 7 1 0 0 0 0
39 8 1 0 0 0 0
39 25 1 0 0 0 0
39 33 1 0 0 0 0
40 9 1 0 0 0 0
40 10 1 0 0 0 0
40 26 1 0 0 0 0
40 34 1 0 0 0 0
41 35 1 0 0 0 0
42 36 1 0 0 0 0
43 37 2 0 0 0 0
44 38 2 0 0 0 0
M END
> <DATABASE_ID>
FDB015828
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)C#CC1=C(C)C(=O)C(O)CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15-,28-16+,29-19+,30-20-
> <INCHI_KEY>
BZQRJBLJDFPOBX-FOERLQQGSA-N
> <FORMULA>
C40H50O4
> <MOLECULAR_WEIGHT>
594.8226
> <EXACT_MASS>
594.370910088
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
72.57777915325586
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15Z)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
> <ALOGPS_LOGP>
7.09
> <JCHEM_LOGP>
7.9940108573333335
> <ALOGPS_LOGS>
-5.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.670365085078473
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.06827838008148
> <JCHEM_PKA_STRONGEST_BASIC>
-3.510568819413165
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
194.22740000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.20e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15Z)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015828
> <GENERIC_NAME>
7,8-Dehydroastaxanthianthin
$$$$