Mrv0541 05061308182D
27 28 0 0 0 0 999 V2000
0.0000 5.7750 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
2.6737 4.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6131 4.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 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
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 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
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 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
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
9 1 1 0 0 0 0
9 5 1 0 0 0 0
10 2 1 0 0 0 0
11 6 1 0 0 0 0
11 10 2 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
14 10 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 3 1 0 0 0 0
19 4 1 0 0 0 0
19 7 1 0 0 0 0
19 11 1 0 0 0 0
20 8 1 0 0 0 0
21 9 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 17 1 0 0 0 0
26 12 1 0 0 0 0
26 18 1 0 0 0 0
27 13 1 0 0 0 0
27 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013859
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)\C=C\C1=C(C)C(O)C(CC1(C)C)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+
> <INCHI_KEY>
BLQCWBCWZFDGBW-AATRIKPKSA-N
> <FORMULA>
C19H30O8
> <MOLECULAR_WEIGHT>
386.4367
> <EXACT_MASS>
386.194067936
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
40.81546813887145
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3E)-4-(3-hydroxy-2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)but-3-en-2-one
> <ALOGPS_LOGP>
-0.56
> <JCHEM_LOGP>
-0.8009266493333332
> <ALOGPS_LOGS>
-2.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.068819166603042
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192579089305765
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083554772937
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
97.11239999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.49e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-(3-hydroxy-2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)but-3-en-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013859
> <GENERIC_NAME>
Sonchuionoside C
$$$$