Mrv0541 02241211352D
30 32 0 0 0 0 999 V2000
-3.7420 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4564 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4564 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0275 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0275 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 -1.3848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5986 -0.9723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5986 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1415 -2.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3210 -2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9855 -1.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0275 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 -1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9085 -2.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1695 2.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 2.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5985 2.3278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5985 1.5027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8840 1.0902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1696 1.5028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5449 1.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 2.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 3.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 3.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
7 6 1 0 0 0 0
5 8 1 0 0 0 0
7 10 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 1 0 0 0
9 8 1 0 0 0 0
8 11 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
6 14 1 0 0 0 0
4 15 1 0 0 0 0
14 27 1 0 0 0 0
14 16 2 0 0 0 0
13 17 1 0 0 0 0
12 18 2 0 0 0 0
19 20 1 0 0 0 0
19 24 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
23 24 1 0 0 0 0
24 25 1 1 0 0 0
23 26 1 6 0 0 0
22 27 1 1 0 0 0
21 28 1 6 0 0 0
20 29 1 1 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014647
> <DATABASE_NAME>
foodb
> <SMILES>
CC1[C@@H]2CCC(=CCC\C(C)=C\[C@H]2OC1=O)C(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(25)28-14(13)8-10)20(26)30-18-16(23)15(9-22)29-21(27)17(18)24/h5,8,11,13-18,21-24,27H,3-4,6-7,9H2,1-2H3/b10-8+,12-5+/t11?,13-,14+,15+,16+,17+,18-,21+/m0/s1
> <INCHI_KEY>
GHCVBVCIPFPICQ-RYCRGVOFSA-N
> <FORMULA>
C21H30O9
> <MOLECULAR_WEIGHT>
426.4575
> <EXACT_MASS>
426.188982558
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl (3aS,11aS)-3,10-dimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate
> <ALOGPS_LOGP>
0.26
> <JCHEM_LOGP>
0.8314697813333334
> <ALOGPS_LOGS>
-2.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.834907744973652
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30192743122407
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810986861448026
> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003
> <JCHEM_REFRACTIVITY>
104.29139999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl (3aS,11aS)-3,10-dimethyl-2-oxo-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014647
> <GENERIC_NAME>
11,13-Dihydrotaraxinic acid glucosyl ester
$$$$