Mrv0541 02241217522D
22 24 0 0 0 0 999 V2000
0.5070 -2.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4248 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 -1.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 0.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2799 0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 -0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 -0.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5070 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 -0.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 0.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 1.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 2.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7146 1.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9900 -1.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 -1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 -1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 -1.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 2 0 0 0 0
3 11 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
M END
> <DATABASE_ID>
FDB015385
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OC1CC(C)(O)C2CC=C(C)C2C2OC(=O)C(=C)C12
> <INCHI_IDENTIFIER>
InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3
> <INCHI_KEY>
XMJROHDIQQOWTO-UHFFFAOYSA-N
> <FORMULA>
C17H22O5
> <MOLECULAR_WEIGHT>
306.3536
> <EXACT_MASS>
306.146723814
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
32.254031878651915
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate
> <ALOGPS_LOGP>
1.85
> <JCHEM_LOGP>
1.0729297373333337
> <ALOGPS_LOGS>
-2.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.669974721206124
> <JCHEM_PKA_STRONGEST_BASIC>
-2.943153056944441
> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001
> <JCHEM_REFRACTIVITY>
79.6271
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.43e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015385
> <GENERIC_NAME>
Cumambrin A
$$$$