Mrv1652304062013102D
28 29 0 0 0 0 999 V2000
-0.0884 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6261 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6261 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 0.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3405 -0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5173 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2318 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9463 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2318 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6607 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3752 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0897 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3752 -3.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1985 -2.1688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9130 -1.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6275 -2.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6275 -2.9938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9130 -3.4063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1985 -2.9938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3420 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3420 -3.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9130 -4.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4841 -3.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0564 -2.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3420 -0.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
1 6 2 0 0 0 0
1 7 1 0 0 0 0
6 8 1 0 0 0 0
3 9 1 0 0 0 0
9 10 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
22 17 1 0 0 0 0
18 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
19 23 1 1 0 0 0
20 24 1 6 0 0 0
21 25 1 1 0 0 0
22 26 1 6 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
17 15 1 1 0 0 0
M END
> <DATABASE_ID>
FDB111699
> <DATABASE_NAME>
foodb
> <SMILES>
OC(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H22O11/c18-8(5-7-1-3-9(19)10(20)6-7)2-4-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-20,22-24H,2,4-5H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1
> <INCHI_KEY>
FZTBEBWSWJPSHQ-AHLSELSJSA-N
> <FORMULA>
C17H22O11
> <MOLECULAR_WEIGHT>
402.35
> <EXACT_MASS>
402.116211546
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
38.597179259072945
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.46
> <JCHEM_LOGP>
-0.996942625333333
> <ALOGPS_LOGS>
-1.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.43898683471051
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1922072963889745
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7389115468608303
> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998
> <JCHEM_REFRACTIVITY>
89.09849999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.47e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB111699
> <GENERIC_NAME>
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide
$$$$