5281761
Mrv0541 02271201352D
24 25 0 0 1 0 999 V2000
3.5220 -0.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -2.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -3.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -2.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -0.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 0.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5234 1.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5234 2.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -1.9842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5220 -2.3967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8075 -1.1592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2365 -1.9842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2365 -1.1592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0930 -0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3799 1.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3799 2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8089 1.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8089 2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
10 2 1 6 0 0 0
11 3 1 1 0 0 0
13 4 1 6 0 0 0
14 5 1 1 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
7 16 2 0 0 0 0
8 22 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB004606
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1
> <INCHI_KEY>
WQSDYZZEIBAPIN-VBQORRLJSA-N
> <FORMULA>
C15H18O9
> <MOLECULAR_WEIGHT>
342.298
> <EXACT_MASS>
342.095082174
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
32.43527321646552
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
-0.70
> <JCHEM_LOGP>
-0.5057791433333332
> <ALOGPS_LOGS>
-1.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.05524966156676
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207991379995423
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765
> <JCHEM_POLAR_SURFACE_AREA>
156.91
> <JCHEM_REFRACTIVITY>
79.4529
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.98e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-caffeoyl-β-D-glucose
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB004606
> <GENERIC_NAME>
1-O-Caffeoyl-beta-D-glucose
$$$$