Mrv0541 05061307002D
19 21 0 0 0 0 999 V2000
3.1830 3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5303 3.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4130 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9280 2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 3.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9280 0.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
8 1 1 0 0 0 0
8 7 2 0 0 0 0
9 6 1 0 0 0 0
10 4 1 0 0 0 0
11 8 1 0 0 0 0
11 9 2 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 2 1 0 0 0 0
14 6 1 0 0 0 0
14 10 1 0 0 0 0
14 13 1 0 0 0 0
15 3 1 0 0 0 0
15 5 1 0 0 0 0
15 13 1 0 0 0 0
16 10 1 0 0 0 0
17 12 2 0 0 0 0
18 15 1 0 0 0 0
19 7 1 0 0 0 0
19 9 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011242
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=COC2=C1C(=O)C1C(C)(O)CCC(O)C1(C)C2
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3
> <INCHI_KEY>
QXEXMTIZXNCRJO-UHFFFAOYSA-N
> <FORMULA>
C15H20O4
> <MOLECULAR_WEIGHT>
264.3169
> <EXACT_MASS>
264.136159128
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
28.326320281127686
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,8-dihydroxy-3,5,8a-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-one
> <ALOGPS_LOGP>
1.03
> <JCHEM_LOGP>
1.0733036979999997
> <ALOGPS_LOGS>
-2.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.321369036114056
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.703451251062464
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9463960946321377
> <JCHEM_POLAR_SURFACE_AREA>
70.67
> <JCHEM_REFRACTIVITY>
70.58
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.06e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,8-dihydroxy-3,5,8a-trimethyl-4aH,6H,7H,8H,9H-naphtho[2,3-b]furan-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011242
> <GENERIC_NAME>
Curcolonol
$$$$