Mrv0541 05061311592D
27 28 0 0 0 0 999 V2000
4.1027 5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0828 7.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 5.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6771 6.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4256 7.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 11.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 5.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 8.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 4.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3990 10.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 10.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 9.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8347 9.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 9.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 5.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 12.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 3.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 11.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 9.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 8.5224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2040 6.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1774 8.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9293 10.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
10 1 1 0 0 0 0
10 7 1 0 0 0 0
11 2 1 0 0 0 0
11 5 1 0 0 0 0
12 7 1 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 3 1 0 0 0 0
18 4 1 0 0 0 0
18 8 1 0 0 0 0
19 6 1 0 0 0 0
19 10 1 0 0 0 0
19 18 1 0 0 0 0
20 9 1 0 0 0 0
21 12 2 0 0 0 0
22 14 1 0 0 0 0
23 15 1 0 0 0 0
24 16 1 0 0 0 0
25 19 1 0 0 0 0
26 11 1 0 0 0 0
26 17 1 0 0 0 0
27 13 1 0 0 0 0
27 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020405
> <DATABASE_NAME>
foodb
> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(=O)CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3/b6-5+
> <INCHI_KEY>
QFTPTUOKFIIFJH-AATRIKPKSA-N
> <FORMULA>
C19H32O8
> <MOLECULAR_WEIGHT>
388.4526
> <EXACT_MASS>
388.209718
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
40.89952260570858
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-hydroxy-3,3,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohexan-1-one
> <ALOGPS_LOGP>
-0.18
> <JCHEM_LOGP>
-0.38395600566666693
> <ALOGPS_LOGS>
-1.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.11128427494766
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198761382320248
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083681947399
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
96.5908
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.49e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,3,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohexan-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020405
> <GENERIC_NAME>
Dihydroroseoside
$$$$