Mrv0541 05061309322D
19 21 0 0 0 0 999 V2000
4.0668 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8371 -1.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 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 4 1 0 0 0 0
9 2 1 0 0 0 0
10 6 1 0 0 0 0
10 9 2 0 0 0 0
11 7 1 0 0 0 0
12 5 1 0 0 0 0
12 11 1 0 0 0 0
13 9 1 0 0 0 0
14 3 1 0 0 0 0
14 6 1 0 0 0 0
14 8 1 0 0 0 0
14 11 1 0 0 0 0
15 7 1 0 0 0 0
15 10 1 0 0 0 0
16 12 2 0 0 0 0
17 13 2 0 0 0 0
18 15 1 0 0 0 0
19 13 1 0 0 0 0
19 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016038
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CCC(=O)C2CC3(O)OC(=O)C(C)=C3CC12C
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h8,11,18H,4-7H2,1-3H3
> <INCHI_KEY>
HYBIDSYXKTYHCM-UHFFFAOYSA-N
> <FORMULA>
C15H20O4
> <MOLECULAR_WEIGHT>
264.3169
> <EXACT_MASS>
264.136159128
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
27.875887724665006
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
9a-hydroxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2,8-dione
> <ALOGPS_LOGP>
1.82
> <JCHEM_LOGP>
2.340347317000001
> <ALOGPS_LOGS>
-2.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.272160350718174
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.241428917722313
> <JCHEM_PKA_STRONGEST_BASIC>
-4.4427988906254265
> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001
> <JCHEM_REFRACTIVITY>
69.3938
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.89e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9a-hydroxy-3,4a,5-trimethyl-4H,5H,6H,7H,8aH,9H-naphtho[2,3-b]furan-2,8-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016038
> <GENERIC_NAME>
Istanbulin A
$$$$