Mrv0541 02241212182D
21 22 0 0 0 0 999 V2000
-0.9215 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9215 -1.2080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2070 -1.6205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5074 -1.2080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5074 -0.3830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2071 0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2219 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6360 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2070 -2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6360 -2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0649 2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0649 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7794 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7794 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6360 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6360 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9215 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2071 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 1 0 0 0
4 3 1 0 0 0 0
3 9 1 6 0 0 0
4 5 1 0 0 0 0
4 10 1 1 0 0 0
5 6 1 0 0 0 0
5 7 1 6 0 0 0
6 21 1 1 0 0 0
8 11 1 0 0 0 0
12 13 2 0 0 0 0
12 17 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
16 17 2 0 0 0 0
14 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001789
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@H](OCC(=O)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C14H18O7/c15-6-10-11(17)12(18)13(19)14(21-10)20-7-9(16)8-4-2-1-3-5-8/h1-5,10-15,17-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1
> <INCHI_KEY>
CJQCIXJPXYAJCU-RKQHYHRCSA-N
> <FORMULA>
C14H18O7
> <MOLECULAR_WEIGHT>
298.2885
> <EXACT_MASS>
298.10525293
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
29.024329719164065
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethan-1-one
> <ALOGPS_LOGP>
-0.38
> <JCHEM_LOGP>
-1.057190357
> <ALOGPS_LOGS>
-1.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.199964843610545
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210334466610613
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835675638803
> <JCHEM_POLAR_SURFACE_AREA>
116.45
> <JCHEM_REFRACTIVITY>
70.5763
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.27e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethanone
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001789
> <GENERIC_NAME>
Chakanoside I
$$$$