Mrv0541 05061310542D
23 24 0 0 0 0 999 V2000
-3.3163 0.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 -0.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 -0.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 -1.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 -2.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 -3.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7452 -0.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 -0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 -1.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 -2.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 -3.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7452 -2.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 -3.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1729 -3.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1729 -4.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 -4.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 -5.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 -5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 -6.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 -7.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1729 -6.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1729 -5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 -7.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 22 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 23 1 0 0 0 0
21 22 2 0 0 0 0
M END
> <DATABASE_ID>
FDB018696
> <DATABASE_NAME>
foodb
> <SMILES>
OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C15H18O8/c16-9-4-1-8(2-5-9)3-6-11(17)22-7-10-12(18)13(19)14(20)15(21)23-10/h1-6,10,12-16,18-21H,7H2/b6-3+
> <INCHI_KEY>
GKUSDFCBGXFHIL-ZZXKWVIFSA-N
> <FORMULA>
C15H18O8
> <MOLECULAR_WEIGHT>
326.2986
> <EXACT_MASS>
326.100167552
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
31.63003187345859
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
-0.48
> <JCHEM_LOGP>
-0.20221382166666657
> <ALOGPS_LOGS>
-1.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.303502202445904
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.393206473296873
> <JCHEM_PKA_STRONGEST_BASIC>
-3.649083726447903
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
77.47200000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.67e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018696
> <GENERIC_NAME>
6-O-p-Coumaroyl-D-glucose
$$$$