Mrv1533004241514212D
18 20 0 0 0 0 999 V2000
2.2089 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 -0.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 -0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6108 -0.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3745 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 -0.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3140 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9440 -1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 -1.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1228 -2.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 -2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 -1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0390 -1.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6043 -0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9943 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5597 0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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 2 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
4 10 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
3 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
2 17 1 0 0 0 0
17 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB007940
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C2C3OC(=O)C(=C)C3CCC2(C)CCC1O
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3
> <INCHI_KEY>
WLJQSNNKIQSGBT-UHFFFAOYSA-N
> <FORMULA>
C15H20O3
> <MOLECULAR_WEIGHT>
248.322
> <EXACT_MASS>
248.141244504
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
26.825612990938314
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-hydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one
> <ALOGPS_LOGP>
2.16
> <JCHEM_LOGP>
2.1814802200000005
> <ALOGPS_LOGS>
-2.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.597093692450667
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9750312189220782
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
68.36479999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.87e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-5a,9-dimethyl-3-methylidene-3aH,4H,5H,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB007940
> <GENERIC_NAME>
Cichoriolide A
$$$$