Mrv1652303102016572D
34 36 0 0 1 0 999 V2000
2.9049 5.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 4.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 4.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 10.4786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 10.8911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 9.6536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 10.4786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 10.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 9.2411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 9.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 6.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4698 4.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 10.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 11.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 9.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 10.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 11.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2398 5.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 8.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 9.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3074 6.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 11.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 11.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 8.8286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 10.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 8.8286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
6 3 1 0 0 0 0
6 4 2 0 0 0 0
6 5 1 0 0 0 0
7 1 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
10 2 1 0 0 0 0
12 11 1 0 0 0 0
13 11 1 0 0 0 0
14 8 2 0 0 0 0
14 9 1 0 0 0 0
15 12 1 0 0 0 0
15 16 1 1 0 0 0
17 13 1 0 0 0 0
18 8 1 0 0 0 0
19 9 1 0 0 0 0
20 10 2 0 0 0 0
11 21 1 6 0 0 0
12 22 1 1 0 0 0
13 23 1 1 0 0 0
24 16 2 0 0 0 0
25 16 1 0 0 0 0
26 7 1 0 0 0 0
26 10 1 0 0 0 0
27 14 1 0 0 0 0
17 27 1 6 0 0 0
28 15 1 0 0 0 0
28 17 1 0 0 0 0
29 7 1 0 0 0 0
11 30 1 1 0 0 0
12 31 1 6 0 0 0
13 32 1 6 0 0 0
15 33 1 1 0 0 0
17 34 1 1 0 0 0
M END
> <DATABASE_ID>
FDB093658
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C1(CC2=CC(O)=C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C(O)=C2)CCC(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(20)26-7)5-9(19)14(8)27-17-13(23)11(21)12(22)15(28-17)16(24)25/h4-5,7,11-13,15,17-19,21-23H,1-3H2,(H,24,25)/t7?,11-,12-,13+,15-,17+/m0/s1
> <INCHI_KEY>
ATYNVCXMADLPJQ-YSVLGHOVSA-N
> <FORMULA>
C17H20O11
> <MOLECULAR_WEIGHT>
400.3341
> <EXACT_MASS>
400.100561482
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
37.10077531530408
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.06
> <JCHEM_LOGP>
-0.6360368223333333
> <ALOGPS_LOGS>
-1.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.54800854710895
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.895451756195147
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868291978989394
> <JCHEM_POLAR_SURFACE_AREA>
183.21
> <JCHEM_REFRACTIVITY>
87.3004
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.70e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB093658
> <GENERIC_NAME>
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-glucuronide
$$$$