Mrv0541 02241221342D
20 22 0 0 0 0 999 V2000
1.8290 0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5591 0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2220 0.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0193 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3505 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9662 -0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 -0.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 -1.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2013 -0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 -0.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8176 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3288 -1.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6049 -1.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5418 -1.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2818 -1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0118 -1.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1635 -0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7546 0.1857 0.0000 C 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
2 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
8 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
6 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
5 19 1 0 0 0 0
19 20 2 0 0 0 0
M END
> <DATABASE_ID>
FDB004165
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CCC2C(OC(=O)C2=C)C(C)(O)C11CCC(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3
> <INCHI_KEY>
IRPFOXRBPHCCTG-UHFFFAOYSA-N
> <FORMULA>
C15H20O5
> <MOLECULAR_WEIGHT>
280.3163
> <EXACT_MASS>
280.13107375
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
28.619150383689117
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-hydroxy-6,8-dimethyl-3-methylidene-octahydrospiro[cyclohepta[b]furan-7,2'-oxolane]-2,5'-dione
> <ALOGPS_LOGP>
0.80
> <JCHEM_LOGP>
1.6513133303333334
> <ALOGPS_LOGS>
-1.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.886564644435737
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7232166245238085
> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001
> <JCHEM_REFRACTIVITY>
69.2694
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.93e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-6,8-dimethyl-3-methylidene-tetrahydro-3aH-spiro[cyclohepta[b]furan-7,2'-oxolane]-2,5'-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB004165
> <GENERIC_NAME>
Psilostachyin
$$$$