Mrv0541 05061309242D
44 46 0 0 0 0 999 V2000
-4.0901 -1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 -4.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5226 -3.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 -4.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 -7.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8139 -7.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2522 -2.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 -1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2982 -7.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 -2.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9473 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 -2.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 -2.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1932 -3.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6612 -1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2346 -2.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 -2.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 -4.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0937 -3.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9070 -4.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8099 -4.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5250 -5.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6233 -2.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9094 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 -6.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4757 -5.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9362 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 -1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 -3.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8087 -4.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 -3.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 -5.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 -0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5262 -6.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2000 -7.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1351 -2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8123 -6.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6411 -2.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9106 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1024 -5.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2413 -6.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 -2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 -0.1341 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 25 1 0 0 0 0
33 26 1 0 0 0 0
34 27 1 0 0 0 0
34 28 1 0 0 0 0
35 22 1 0 0 0 0
36 5 1 0 0 0 0
36 6 1 0 0 0 0
36 25 1 0 0 0 0
37 7 1 0 0 0 0
37 8 1 0 0 0 0
37 27 1 0 0 0 0
38 9 1 0 0 0 0
38 26 1 0 0 0 0
38 35 1 0 0 0 0
38 36 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 37 1 0 0 0 0
40 39 1 0 0 0 0
41 33 1 0 0 0 0
42 35 2 0 0 0 0
43 39 1 0 0 0 0
44 34 1 0 0 0 0
44 40 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011282
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(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/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15-,30-16+,31-19+,32-20-
> <INCHI_KEY>
TWTPPPZIWNGQCQ-SPHDKFQHSA-N
> <FORMULA>
C40H56O4
> <MOLECULAR_WEIGHT>
600.8702
> <EXACT_MASS>
600.41786028
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
74.22184875127901
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4E,6E,8Z,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
> <ALOGPS_LOGP>
7.77
> <JCHEM_LOGP>
7.958779693
> <ALOGPS_LOGS>
-6.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.220802717430466
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.694703534997782
> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
193.65189999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.46e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8Z,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011282
> <GENERIC_NAME>
Capsanthin 3,6-epoxide
$$$$