Mrv0541 05061311272D
26 26 0 0 0 0 999 V2000
-4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -6.1875 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
-2.1434 -1.2375 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 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 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
-0.7145 -1.2375 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -6.6000 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 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 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
0.0000 0.0000 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
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 6 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 7 1 0 0 0 0
13 12 1 0 0 0 0
16 1 1 0 0 0 0
16 2 1 0 0 0 0
16 8 2 0 0 0 0
17 3 1 0 0 0 0
17 9 1 0 0 0 0
17 10 2 0 0 0 0
18 4 1 0 0 0 0
18 11 1 0 0 0 0
18 12 2 0 0 0 0
19 5 1 0 0 0 0
20 14 2 0 0 0 0
20 15 1 0 0 0 0
20 19 1 0 0 0 0
21 13 1 0 0 0 0
21 19 2 0 0 0 0
22 14 1 0 0 0 0
23 21 1 0 0 0 0
23 22 2 0 0 0 0
24 15 2 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019539
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(C=O)=CC(O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)20(15-24)14-22(25)23(21)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+
> <INCHI_KEY>
ZLQKZPMAXCSTJG-VZRGJMDUSA-N
> <FORMULA>
C23H32O3
> <MOLECULAR_WEIGHT>
356.4984
> <EXACT_MASS>
356.23514489
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
42.465415603383505
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde
> <ALOGPS_LOGP>
5.82
> <JCHEM_LOGP>
6.6400344559999995
> <ALOGPS_LOGS>
-5.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.23092397052779
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.391442520366399
> <JCHEM_PKA_STRONGEST_BASIC>
-6.284691324747926
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
113.49299999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.17e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019539
> <GENERIC_NAME>
1-Formylneogrifolin
$$$$