Mrv1652305221920282D
47 54 0 0 1 0 999 V2000
-2.4058 -1.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 -0.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7737 -3.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5545 -4.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6237 -4.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4875 -3.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1097 -3.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8860 -0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 -3.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 -1.7522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5245 -1.2867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3001 -2.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 -2.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7041 -1.1989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9091 -1.6619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4562 -2.3395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5683 -2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2336 -2.1355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4753 -2.9243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3671 -1.9520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1186 -3.3084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3502 -2.2633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6944 -2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 -0.3050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2971 -4.0966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8610 -3.7569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3370 -2.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 -2.4311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2399 -0.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 0.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 -2.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 -1.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4272 -4.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 -2.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2303 -0.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6211 -3.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 -1.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6421 -1.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3893 -1.5172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 -1.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5815 -3.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 -2.7531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 -4.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 -1.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
12 1 1 6 0 0 0
13 2 1 6 0 0 0
14 3 1 0 0 0 0
15 7 1 0 0 0 0
15 12 1 0 0 0 0
16 9 1 0 0 0 0
16 13 1 0 0 0 0
17 10 1 0 0 0 0
18 11 1 0 0 0 0
19 14 2 0 0 0 0
19 17 1 0 0 0 0
20 17 1 0 0 0 0
20 18 1 0 0 0 0
21 14 1 0 0 0 0
21 20 1 0 0 0 0
22 16 1 0 0 0 0
22 19 1 0 0 0 0
23 18 1 0 0 0 0
24 15 1 0 0 0 0
25 13 1 0 0 0 0
26 12 1 0 0 0 0
27 4 1 6 0 0 0
27 9 1 0 0 0 0
27 10 1 0 0 0 0
28 5 1 6 0 0 0
28 8 1 0 0 0 0
28 23 1 0 0 0 0
29 6 1 6 0 0 0
29 11 1 0 0 0 0
30 21 1 0 0 0 0
30 23 1 0 0 0 0
30 24 1 0 0 0 0
30 29 1 0 0 0 0
31 25 2 0 0 0 0
32 26 2 0 0 0 0
27 33 1 1 0 0 0
34 22 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 28 1 0 0 0 0
36 29 1 0 0 0 0
12 37 1 1 0 0 0
13 38 1 1 0 0 0
15 39 1 6 0 0 0
16 40 1 6 0 0 0
17 41 1 6 0 0 0
18 42 1 6 0 0 0
20 43 1 1 0 0 0
21 44 1 1 0 0 0
22 45 1 1 0 0 0
23 46 1 1 0 0 0
24 47 1 1 0 0 0
M END
> <DATABASE_ID>
FDB015297
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(C)C(=O)O[C@@]2([H])[C@@]1([H])CC[C@]1(C)O[C@]3(C)C[C@]4([H])[C@]5([H])[C@@]6([H])C[C@@](C)(O)C[C@@]7([H])[C@]([H])(C)C(=O)O[C@]7([H])C6=C(C)[C@]5([H])C23[C@]14[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H40O6/c1-12-15-7-8-28(5)23-18-11-29(6,36-28)30(23,24(15)35-26(12)32)21-14(3)19-17(20(18)21)10-27(4,33)9-16-13(2)25(31)34-22(16)19/h12-13,15-18,20-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17-,18+,20-,21-,22-,23-,24-,27-,28-,29+,30?/m0/s1
> <INCHI_KEY>
OFWCLUGTFWQBDL-ICNZDFTESA-N
> <FORMULA>
C30H40O6
> <MOLECULAR_WEIGHT>
496.635
> <EXACT_MASS>
496.282489012
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
50.91297244385962
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0^{1,17}.0^{2,14}.0^{4,13}.0^{5,9}.0^{19,27}.0^{22,26}]heptacos-3-ene-7,24-dione
> <ALOGPS_LOGP>
3.12
> <JCHEM_LOGP>
2.635914265000001
> <ALOGPS_LOGS>
-4.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.024937540188283
> <JCHEM_PKA_STRONGEST_BASIC>
-2.787892319921646
> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002
> <JCHEM_REFRACTIVITY>
131.30409999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.66e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0^{1,17}.0^{2,14}.0^{4,13}.0^{5,9}.0^{19,27}.0^{22,26}]heptacos-3-ene-7,24-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015297
> <GENERIC_NAME>
Anabsinthin
$$$$