Mrv0541 02241223312D
19 21 0 0 0 0 999 V2000
-1.5380 -1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4571 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2141 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1623 -0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3243 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2426 1.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2433 1.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 2.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8902 -2.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4855 -1.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8902 -1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 -1.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB005895
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CCC3C(OC(=O)C3=C)C1C(=C)C(O)CC2O
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3
> <INCHI_KEY>
CXFAEUSGWYVIJU-UHFFFAOYSA-N
> <FORMULA>
C15H20O4
> <MOLECULAR_WEIGHT>
264.3169
> <EXACT_MASS>
264.136159128
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
28.141403828326872
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6,8-dihydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one
> <ALOGPS_LOGP>
0.75
> <JCHEM_LOGP>
0.901512912
> <ALOGPS_LOGS>
-1.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.968382070578095
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.262696685853548
> <JCHEM_PKA_STRONGEST_BASIC>
-2.976731457793152
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
69.10780000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.95e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6,8-dihydroxy-5a-methyl-3,9-dimethylidene-octahydronaphtho[1,2-b]furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005895
> <GENERIC_NAME>
Ridentin B
$$$$