Mrv0541 02241222372D
13 13 0 0 1 0 999 V2000
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -1.2695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8974 -1.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -1.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 -0.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 -0.0724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0964 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 0.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 -0.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 -0.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3819 -0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12 1 1 0 0 0 0
1 5 1 0 0 0 0
12 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
3 6 1 1 0 0 0
3 5 1 0 0 0 0
5 7 2 0 0 0 0
12 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 6 0 0 0
9 11 1 0 0 0 0
12 13 1 6 0 0 0
M END
> <DATABASE_ID>
YMDB00800
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@]1(OC(=O)[C@@H](O)C1=O)[C@@H](O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1
> <INCHI_KEY>
PJBQWWHYTVYMLO-MDZRLIFHSA-N
> <FORMULA>
C6H8O6
> <MOLECULAR_WEIGHT>
176.1241
> <EXACT_MASS>
176.032087988
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
14.717534873807198
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione
> <ALOGPS_LOGP>
-1.59
> <JCHEM_LOGP>
-1.977907794
> <ALOGPS_LOGS>
0.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.56966113107235
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.031665687731202
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9804889792565517
> <JCHEM_POLAR_SURFACE_AREA>
104.06
> <JCHEM_REFRACTIVITY>
34.087199999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.66e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
L-xylo-hex-3-ulonolactone
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00800
> <GENERIC_NAME>
L-Xylo-hexulonolactone
> <SYNONYMS>
L-xylo-Hex-2-ulono-1,4-lactone; L-xylo-Hex-3-ulono-1,4-lactone; L-xylo-Hexulonolactone
$$$$