Mrv1652309241920422D
28 29 0 0 1 0 999 V2000
-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
0.0000 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
-0.7145 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
2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 1 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
3.5724 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 2 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 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 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
3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 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
2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
4 1 1 0 0 0 0
4 3 2 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
6 5 2 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 4 1 0 0 0 0
10 12 1 1 0 0 0
13 9 1 0 0 0 0
14 5 1 0 0 0 0
7 15 1 6 0 0 0
8 16 1 1 0 0 0
9 17 1 1 0 0 0
18 11 2 0 0 0 0
19 11 1 0 0 0 0
20 12 2 0 0 0 0
21 12 1 0 0 0 0
22 6 1 0 0 0 0
13 22 1 6 0 0 0
23 10 1 0 0 0 0
23 13 1 0 0 0 0
7 24 1 1 0 0 0
8 25 1 6 0 0 0
9 26 1 6 0 0 0
10 27 1 1 0 0 0
13 28 1 1 0 0 0
M END
> <DATABASE_ID>
NP0334428
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]1(OC2=C(O)C=CC(=C2)C(O)=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1
> <INCHI_KEY>
CXNFDJSOAJNKSU-CDHFTJPESA-N
> <FORMULA>
C13H14O10
> <MOLECULAR_WEIGHT>
330.245
> <EXACT_MASS>
330.058696651
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
29.17492075781813
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.12
> <JCHEM_LOGP>
-0.9240954746666665
> <ALOGPS_LOGS>
-1.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.164266526929661
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7497060247433
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279772037003
> <JCHEM_POLAR_SURFACE_AREA>
173.98
> <JCHEM_REFRACTIVITY>
69.2878
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.59e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$