Mrv0541 02241208412D
30 32 0 0 0 0 999 V2000
-3.4079 0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4079 -0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6939 -1.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9812 -0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9812 0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6939 0.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2672 -1.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5545 -0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5545 0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2672 0.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 -1.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2793 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 -1.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 -0.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 -1.0814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6939 -1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1334 -2.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8612 -1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1609 0.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2630 0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9784 0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6925 0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6939 1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9784 1.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2630 1.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 1.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9784 2.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 1.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1233 0.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 15 1 0 0 0 0
3 4 2 0 0 0 0
3 16 1 0 0 0 0
4 7 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020710
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(OC1=O)\C=C(C)\C(O)C\C=C(C)\CC2OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H32O9/c1-9-4-5-12(23)10(2)7-14-16(11(3)20(27)28-14)13(6-9)29-21-19(26)18(25)17(24)15(8-22)30-21/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+
> <INCHI_KEY>
CPKWYFUGBHLPGR-SXFWLWNESA-N
> <FORMULA>
C21H32O9
> <MOLECULAR_WEIGHT>
428.4734
> <EXACT_MASS>
428.204632622
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
44.03325804278454
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9-hydroxy-3,6,10-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one
> <ALOGPS_LOGP>
-0.43
> <JCHEM_LOGP>
-0.672296570333333
> <ALOGPS_LOGS>
-1.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.183271638278487
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20858421639371
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835441640924
> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003
> <JCHEM_REFRACTIVITY>
105.64249999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.37e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-3,6,10-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020710
> <GENERIC_NAME>
Hypochoeroside A
$$$$