Mrv0541 02241212192D
32 34 0 0 0 0 999 V2000
-2.0330 1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 0.6777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0330 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 0.2652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1104 0.6777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1104 1.5027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8950 1.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 0.4228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3799 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2049 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 2.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 2.3277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 -0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8909 0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6054 -0.1473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6054 -0.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8909 -1.3848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1764 -0.9723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1764 -0.1473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4620 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8909 -2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0343 -0.1473 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
8 9 1 0 0 0 0
11 10 1 0 0 0 0
10 9 1 0 0 0 0
9 12 1 0 0 0 0
11 13 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
6 15 1 0 0 0 0
10 16 1 1 0 0 0
12 17 1 1 0 0 0
9 18 1 6 0 0 0
8 19 1 6 0 0 0
4 20 1 0 0 0 0
3 21 1 1 0 0 0
27 21 1 1 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 1 0 0 0
25 24 1 0 0 0 0
24 30 1 6 0 0 0
25 26 1 0 0 0 0
25 31 1 1 0 0 0
26 27 1 0 0 0 0
26 28 1 6 0 0 0
29 32 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001805
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]12CC(C)=CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)\C(C)=C\[C@@H](O)[C@]1([H])[C@H](C)C(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-12(23)16-11(3)20(27)28-14(16)6-9/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4-,10-7+/t11-,12+,13-,14-,15+,16-,17+,18-,19+,21+/m0/s1
> <INCHI_KEY>
HAJGGPOOUMMUSU-SDXATVHFSA-N
> <FORMULA>
C21H32O9
> <MOLECULAR_WEIGHT>
428.4734
> <EXACT_MASS>
428.204632622
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
42.99797843122364
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,3aS,4R,7S,11aS)-4-hydroxy-3,6,10-trimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one
> <ALOGPS_LOGP>
-0.53
> <JCHEM_LOGP>
-0.672296570333333
> <ALOGPS_LOGS>
-2.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.178570798532771
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20758092158697
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836857239913
> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003
> <JCHEM_REFRACTIVITY>
105.64249999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.64e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,4R,7S,11aS)-4-hydroxy-3,6,10-trimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001805
> <GENERIC_NAME>
Cichorioside M
$$$$