Mrv0541 02241223392D
29 32 0 0 0 0 999 V2000
0.3615 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3534 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3534 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 -0.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7902 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1185 -0.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9257 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3615 -1.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3615 -0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7902 -0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9621 -1.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 -1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 -2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 0.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -1.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9257 -0.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9257 1.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 2.2475 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
3 4 1 0 0 0 0
3 13 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 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
21 28 1 0 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 26 1 0 0 0 0
24 25 1 0 0 0 0
28 29 1 0 0 0 0
M END
> <DATABASE_ID>
FDB007947
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2CCC3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)=C3C2OC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H32O8/c1-9-11-4-6-21(3)7-5-12(10(2)14(21)18(11)29-19(9)26)27-20-17(25)16(24)15(23)13(8-22)28-20/h9,11-13,15-18,20,22-25H,4-8H2,1-3H3
> <INCHI_KEY>
FTCASOKOHIRYPL-UHFFFAOYSA-N
> <FORMULA>
C21H32O8
> <MOLECULAR_WEIGHT>
412.474
> <EXACT_MASS>
412.209718
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
43.96549134210126
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,5a,9-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one
> <ALOGPS_LOGP>
0.13
> <JCHEM_LOGP>
0.26898987000000035
> <ALOGPS_LOGS>
-2.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.199908508174104
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210096451566356
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836843869204
> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002
> <JCHEM_REFRACTIVITY>
100.97469999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.50e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5a,9-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB007947
> <GENERIC_NAME>
Sonchuside C
$$$$