Mrv0541 05061306462D
25 27 0 0 0 0 999 V2000
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -2.2771 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
2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 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
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 -0.8250 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 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6669 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
8 7 1 0 0 0 0
10 2 1 0 0 0 0
10 6 2 0 0 0 0
11 3 1 0 0 0 0
12 4 1 0 0 0 0
13 7 1 0 0 0 0
13 9 1 0 0 0 0
14 8 1 0 0 0 0
14 12 1 0 0 0 0
15 9 1 0 0 0 0
16 11 2 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 10 1 0 0 0 0
19 11 1 0 0 0 0
20 5 1 0 0 0 0
20 12 1 0 0 0 0
20 13 1 0 0 0 0
20 17 1 0 0 0 0
21 14 2 0 0 0 0
22 18 2 0 0 0 0
23 19 2 0 0 0 0
24 15 1 0 0 0 0
24 19 1 0 0 0 0
25 17 1 0 0 0 0
25 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010878
> <DATABASE_NAME>
foodb
> <SMILES>
C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(=O)C(C)C12C
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-11(3)19(23)24-15(16)9-13-7-8-14(21)12(4)20(13,17)5/h6,12-13,15,17H,7-9H2,1-5H3/b10-6+
> <INCHI_KEY>
XAFKFWYINJYQAJ-UXBLZVDNSA-N
> <FORMULA>
C20H26O5
> <MOLECULAR_WEIGHT>
346.4174
> <EXACT_MASS>
346.178023942
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
37.25571184751813
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,4a,5-trimethyl-2,6-dioxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
3.22
> <JCHEM_LOGP>
3.896766452333333
> <ALOGPS_LOGS>
-3.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.887459898360117
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.23444312492715
> <JCHEM_PKA_STRONGEST_BASIC>
-6.518569603931007
> <JCHEM_POLAR_SURFACE_AREA>
69.67
> <JCHEM_REFRACTIVITY>
93.00739999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.36e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4a,5-trimethyl-2,6-dioxo-4H,5H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010878
> <GENERIC_NAME>
3-Oxo-6b-angeloyloxy-7(11)-eremophilen-12,8a-olide
$$$$