Mrv1652305221920352D
46 50 0 0 1 0 999 V2000
3.4238 -3.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0069 -4.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5029 -2.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6340 -1.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9919 -1.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6942 -2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7656 -3.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5979 -1.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8910 -6.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1846 -2.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 -3.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3803 -1.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8297 -0.9061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7105 -6.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6340 -2.5762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2021 -7.0872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0217 -6.9928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3497 -6.2358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4111 -4.0033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8581 -5.5732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0058 -4.7218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3142 -4.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 -3.2212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2197 -4.1668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8297 -2.7598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1846 -1.4204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5629 -7.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 -3.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1372 -2.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 -7.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 -7.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1693 -6.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0327 -5.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8267 -0.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0386 -5.6676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1862 -4.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5639 -5.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 -0.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3825 -7.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4538 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6937 -7.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5301 -6.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 -6.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -3.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 -5.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 -4.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
6 3 1 0 0 0 0
7 3 1 0 0 0 0
13 4 1 0 0 0 0
13 8 1 0 0 0 0
14 9 1 1 0 0 0
15 5 1 0 0 0 0
16 14 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
23 1 1 1 0 0 0
23 6 1 1 0 0 0
15 23 1 1 0 0 0
23 19 1 0 0 0 0
24 2 1 6 0 0 0
24 7 1 0 0 0 0
24 19 1 0 0 0 0
24 22 1 0 0 0 0
25 8 1 0 0 0 0
25 10 1 0 0 0 0
25 11 1 1 0 0 0
25 15 1 0 0 0 0
26 10 1 0 0 0 0
26 12 1 6 0 0 0
26 13 1 0 0 0 0
27 9 1 0 0 0 0
28 11 2 0 0 0 0
29 12 1 0 0 0 0
16 30 1 6 0 0 0
17 31 1 6 0 0 0
18 32 1 6 0 0 0
33 22 2 0 0 0 0
26 34 1 1 0 0 0
35 14 1 0 0 0 0
35 20 1 0 0 0 0
20 36 1 1 0 0 0
21 36 1 1 0 0 0
37 21 1 0 0 0 0
37 22 1 0 0 0 0
13 38 1 1 0 0 0
14 39 1 6 0 0 0
15 40 1 6 0 0 0
16 41 1 1 0 0 0
17 42 1 6 0 0 0
18 43 1 1 0 0 0
19 44 1 6 0 0 0
20 45 1 6 0 0 0
21 46 1 1 0 0 0
M END
> <DATABASE_ID>
FDB017932
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12C[C@](C[C@]1(O)CO)(C=O)[C@@]([H])(CC2)[C@]1(C)CCC[C@@]2(C)C(=O)O[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C26H40O11/c1-23(15-5-4-13-8-25(15,11-28)10-26(13,34)12-29)6-3-7-24(2)19(23)21(37-22(24)33)36-20-18(32)17(31)16(30)14(9-27)35-20/h11,13-21,27,29-32,34H,3-10,12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23+,24-,25+,26+/m1/s1
> <INCHI_KEY>
RNCYPVVUMUQCQI-QHGMSFHASA-N
> <FORMULA>
C26H40O11
> <MOLECULAR_WEIGHT>
528.5892
> <EXACT_MASS>
528.257062122
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
53.50780604068015
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,5R,6R)-2-[(3S,3aS,4S,7aR)-4,7a-dimethyl-1-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde
> <ALOGPS_LOGP>
-0.31
> <JCHEM_LOGP>
-0.6535024493333319
> <ALOGPS_LOGS>
-2.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.087312029542975
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192381904985117
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847602154027
> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998
> <JCHEM_REFRACTIVITY>
125.26379999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6R)-2-[(3S,3aS,4S,7aR)-4,7a-dimethyl-1-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3H-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017932
> <GENERIC_NAME>
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside
$$$$