Mrv0541 02241212182D
34 37 0 0 0 0 999 V2000
-1.4143 2.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1576 2.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 1.4679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8268 0.8229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0018 0.8229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4874 1.4679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6710 2.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8658 2.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4871 2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1628 1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 0.1344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2479 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2849 1.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9398 3.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2270 1.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8930 -0.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8372 -0.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2153 0.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 0.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7536 0.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0802 -0.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0802 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 -2.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6512 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6512 -0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 -0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 0.4163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9368 -0.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7947 -2.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 -2.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9368 -2.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7946 -2.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
7 1 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
6 7 1 0 0 0 0
8 2 1 0 0 0 0
3 2 1 0 0 0 0
10 3 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
5 11 1 0 0 0 0
6 5 1 0 0 0 0
6 13 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
8 14 2 0 0 0 0
1 15 1 0 0 0 0
6 16 1 1 0 0 0
12 17 2 0 0 0 0
11 18 1 1 0 0 0
5 19 1 6 0 0 0
4 20 1 6 0 0 0
3 21 1 6 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 30 1 0 0 0 0
25 24 1 0 0 0 0
24 31 1 0 0 0 0
25 26 1 0 0 0 0
25 32 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
30 33 1 0 0 0 0
10 34 1 0 0 0 0
34 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001801
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]12CC(C)=C3C(=O)C=C(COC4OC(CO)C(O)C(O)C4O)[C@]3([H])[C@@H](O)[C@]1([H])[C@H](C)C(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C21H28O10/c1-7-3-11-14(8(2)20(28)30-11)17(25)15-9(4-10(23)13(7)15)6-29-21-19(27)18(26)16(24)12(5-22)31-21/h4,8,11-12,14-19,21-22,24-27H,3,5-6H2,1-2H3/t8-,11-,12?,14+,15-,16?,17-,18?,19?,21?/m0/s1
> <INCHI_KEY>
POOPERNNBMZLBU-YFVSWLSASA-N
> <FORMULA>
C21H28O10
> <MOLECULAR_WEIGHT>
440.441
> <EXACT_MASS>
440.168247116
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
44.0622599157134
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,3aS,4R,4aS,9aS)-4-hydroxy-3,8-dimethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,3aH,4H,4aH,7H,9H,9aH-azuleno[6,5-b]furan-2,7-dione
> <ALOGPS_LOGP>
-0.96
> <JCHEM_LOGP>
-1.930231469666666
> <ALOGPS_LOGS>
-1.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.993813557067519
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.179554460446267
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835523219152
> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002
> <JCHEM_REFRACTIVITY>
104.47499999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.11e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,4R,4aS,9aS)-4-hydroxy-3,8-dimethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3H,3aH,4H,4aH,9H,9aH-azuleno[6,5-b]furan-2,7-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001801
> <GENERIC_NAME>
Cichorioside I
$$$$