Mrv0541 02241210482D
42 45 0 0 0 0 999 V2000
1.7223 0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5621 1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 1.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 -0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 -0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 0.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2034 -2.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2833 -1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 -0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1229 -0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0044 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0810 2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 2.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2034 1.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3599 -1.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1616 -1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 -2.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1616 -3.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8820 -3.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7634 -1.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4436 -3.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 -3.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1616 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 -3.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 -3.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 2.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8820 2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5203 2.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 3.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9214 3.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 3.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 -1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2002 -2.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 -2.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 8 1 0 0 0 0
1 25 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 34 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 11 1 0 0 0 0
10 28 2 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
15 16 1 0 0 0 0
15 38 2 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 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
31 32 1 0 0 0 0
31 41 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013985
> <DATABASE_NAME>
foodb
> <SMILES>
C/C(/C=C/C=C(/C)\C=C/C12OC1(C)CCCC2(C)C)=C\C=C/C=C(\C)/C=C/C=C(/C)C1OC2(C)CCCC(C)(C)C2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-30(19-13-20-32(3)23-28-40-37(7,8)25-16-27-39(40,10)42-40)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)41-34/h11-14,17-23,28-29,34H,15-16,24-27H2,1-10H3/b12-11-,19-13+,21-14+,28-23-,30-17+,31-18+,32-20-,33-22-
> <INCHI_KEY>
HSOIPJLINDKQOV-VCAYJPBHSA-N
> <FORMULA>
C40H56O2
> <MOLECULAR_WEIGHT>
568.8714
> <EXACT_MASS>
568.428031036
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
72.14029168699116
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,4,7a-trimethyl-2-[(2Z,4E,6E,8Z,10E,12E,14Z,16Z)-6,11,15-trimethyl-17-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,5,6,7,7a-hexahydro-1-benzofuran
> <ALOGPS_LOGP>
9.59
> <JCHEM_LOGP>
9.90540959
> <ALOGPS_LOGS>
-6.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9764348451859504
> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998
> <JCHEM_REFRACTIVITY>
188.95000000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.76e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,4,7a-trimethyl-2-[(2Z,4E,6E,8Z,10E,12E,14Z,16Z)-6,11,15-trimethyl-17-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB013985
> <GENERIC_NAME>
(5R,5'R,6S,8'R)-Luteochrome
$$$$