Mrv0541 05061310232D
22 23 0 0 0 0 999 V2000
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 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
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 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
0.7145 2.0625 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
0.7145 3.7125 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
-2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 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 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
7 4 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 7 1 0 0 0 0
13 12 1 0 0 0 0
14 11 1 0 0 0 0
15 6 1 0 0 0 0
16 9 1 0 0 0 0
17 10 1 0 0 0 0
18 11 1 0 0 0 0
19 13 2 0 0 0 0
20 13 1 0 0 0 0
21 8 1 0 0 0 0
21 14 1 0 0 0 0
22 12 1 0 0 0 0
22 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017670
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC(C(O)=O)C2=CC=CC=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C14H18O8/c15-6-8-9(16)10(17)11(18)14(21-8)22-12(13(19)20)7-4-2-1-3-5-7/h1-5,8-12,14-18H,6H2,(H,19,20)
> <INCHI_KEY>
PRBPGFIPERGSFI-UHFFFAOYSA-N
> <FORMULA>
C14H18O8
> <MOLECULAR_WEIGHT>
314.2879
> <EXACT_MASS>
314.100167552
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
29.8945948337328
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetic acid
> <ALOGPS_LOGP>
-1.39
> <JCHEM_LOGP>
-0.8750000009999999
> <ALOGPS_LOGS>
-1.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.210616942695719
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.489545108649686
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810838951428513
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
71.11710000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.57e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
phenyl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})acetic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017670
> <GENERIC_NAME>
(S)-Mandelic acid O-beta-D-Glucopyranoside
$$$$