Mrv0541 02241221532D
30 31 0 0 0 0 999 V2000
-1.4434 1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 -0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6871 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6871 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6871 2.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6871 3.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 -0.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 -1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 -1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 -2.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 -3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 -3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6871 -2.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 -1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 -1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 -0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7559 -1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 -1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 -0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7559 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1997 -1.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1309 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1309 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8184 -0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8184 0.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 1 0 0 0 0
2 3 2 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021693
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(CC\C=C(\C)CC(O)C(O)C(C)(C)O)=C/COC1=CC=C2C=CC(=O)OC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-16(6-5-7-17(2)14-20(25)23(27)24(3,4)28)12-13-29-19-10-8-18-9-11-22(26)30-21(18)15-19/h7-12,15,20,23,25,27-28H,5-6,13-14H2,1-4H3/b16-12+,17-7-
> <INCHI_KEY>
PWGFIVDGCMQGCD-CCMQFXHASA-N
> <FORMULA>
C24H32O6
> <MOLECULAR_WEIGHT>
416.5073
> <EXACT_MASS>
416.219888756
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
46.123143330551486
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-{[(2E,6Z)-9,10,11-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-2H-chromen-2-one
> <ALOGPS_LOGP>
3.47
> <JCHEM_LOGP>
3.0910205716666654
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.65118780206878
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.014330468075613
> <JCHEM_PKA_STRONGEST_BASIC>
-3.125575544774499
> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001
> <JCHEM_REFRACTIVITY>
118.44430000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.59e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E,6Z)-9,10,11-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}chromen-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021693
> <GENERIC_NAME>
9,10,11-Trihydroxyumbelliprenin
$$$$