Mrv0541 05061308232D
25 26 0 0 0 0 999 V2000
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -2.2820 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
4.3848 -0.5558 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
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 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
1.4289 0.0000 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
4.2868 -2.4750 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
2.8579 -1.6500 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
3.5724 -1.2375 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
3.5724 -0.4125 0.0000 C 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
3.5724 -2.8875 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
3.8545 0.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 2 0 0 0 0
10 7 1 0 0 0 0
11 7 1 0 0 0 0
12 1 1 0 0 0 0
12 8 1 0 0 0 0
13 2 1 0 0 0 0
14 9 1 0 0 0 0
16 15 1 0 0 0 0
17 15 1 0 0 0 0
18 3 1 0 0 0 0
18 4 1 0 0 0 0
18 10 1 0 0 0 0
18 16 1 0 0 0 0
19 5 1 0 0 0 0
19 11 1 0 0 0 0
19 14 1 0 0 0 0
19 16 1 0 0 0 0
20 6 1 0 0 0 0
20 14 1 0 0 0 0
20 17 1 0 0 0 0
21 12 2 0 0 0 0
22 13 2 0 0 0 0
23 15 1 0 0 0 0
24 20 1 0 0 0 0
25 13 1 0 0 0 0
25 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014011
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OC1C(O)C2C(C)(C)CCCC2(C)C(\C=C\C(C)=O)C1(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-12(21)8-9-14-19(5)11-7-10-18(3,4)16(19)15(23)17(20(14,6)24)25-13(2)22/h8-9,14-17,23-24H,7,10-11H2,1-6H3/b9-8+
> <INCHI_KEY>
ZFSCNCIWZXOGNL-CMDGGOBGSA-N
> <FORMULA>
C20H32O5
> <MOLECULAR_WEIGHT>
352.4651
> <EXACT_MASS>
352.224974134
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
39.30623360060601
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-decahydronaphthalen-2-yl acetate
> <ALOGPS_LOGP>
2.67
> <JCHEM_LOGP>
2.0784224176666664
> <ALOGPS_LOGS>
-3.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.133131283857843
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.416396732210568
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3218531494174046
> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001
> <JCHEM_REFRACTIVITY>
95.69039999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.29e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-hexahydro-1H-naphthalen-2-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014011
> <GENERIC_NAME>
Sterebin C
$$$$