Mrv1652303102016562D
29 33 0 0 1 0 999 V2000
-1.6500 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 0.9355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6500 0.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0625 -0.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -0.4934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3000 0.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1250 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 0.9355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -1.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
2 8 1 0 0 0 0
8 9 1 6 0 0 0
5 10 1 6 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
3 13 1 6 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
15 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
14 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 2 0 0 0 0
22 29 1 0 0 0 0
M END
> <DATABASE_ID>
FDB034571
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=C3C=CC4=CC=CC5=C4C3=C(C=C2)C=C5)O[C@@H]([C@H]1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1
> <INCHI_KEY>
BUCREAQPYGLZLI-SXFAUFNYSA-N
> <FORMULA>
C22H18O7
> <MOLECULAR_WEIGHT>
394.3741
> <EXACT_MASS>
394.10525293
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
39.530277920700975
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.24
> <JCHEM_LOGP>
2.0325686036666664
> <ALOGPS_LOGS>
-3.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.216791518174118
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.783134449237209
> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827034480441
> <JCHEM_POLAR_SURFACE_AREA>
116.45
> <JCHEM_REFRACTIVITY>
100.7153
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.73e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB034571
> <GENERIC_NAME>
1-Hydroxypyrene glucuronide
$$$$