Mrv1652304062013122D
26 27 0 0 0 0 999 V2000
-0.2062 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9207 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9207 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0641 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7786 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2075 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9220 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6365 -1.0312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3509 -1.4437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3509 -2.2687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6365 -2.6813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9220 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6365 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0654 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6365 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0654 -2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9220 -3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3510 -3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 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
3 7 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
10 11 1 0 0 0 0
8 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
13 15 1 0 0 0 0
20 15 1 0 0 0 0
16 15 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 1 0 0 0
17 22 1 1 0 0 0
16 23 1 6 0 0 0
18 24 1 6 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB111707
> <DATABASE_NAME>
foodb
> <SMILES>
OC(CCC(=O)OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)CC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H22O9/c18-10(8-9-4-2-1-3-5-9)6-7-11(19)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h1-5,10,12-15,17-18,20-22H,6-8H2,(H,23,24)/t10?,12-,13-,14+,15-,17?/m1/s1
> <INCHI_KEY>
IMTGYVWDOAJQQP-UFZVYEDBSA-N
> <FORMULA>
C17H22O9
> <MOLECULAR_WEIGHT>
370.3512
> <EXACT_MASS>
370.126382302
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
36.67605954647187
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(4-hydroxy-5-phenylpentanoyl)oxy]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.68
> <JCHEM_LOGP>
-0.38981198200000045
> <ALOGPS_LOGS>
-1.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.212175192792575
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.192207614505711
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7411221172614155
> <JCHEM_POLAR_SURFACE_AREA>
153.75
> <JCHEM_REFRACTIVITY>
85.13669999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.43e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(4-hydroxy-5-phenylpentanoyl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB111707
> <GENERIC_NAME>
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide
$$$$