Threono-1,4-lactone.mol
Mrv1652303202019002D
9 8 0 0 0 0 999 V2000
-0.2063 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0313 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0313 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0313 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 1 0 0 0
2 4 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
1 8 2 0 0 0 0
1 9 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00281
> <DATABASE_NAME>
LMDB
> <SMILES>
OC[C@@H](O)[C@H](O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1
> <INCHI_KEY>
JPIJQSOTBSSVTP-GBXIJSLDSA-N
> <FORMULA>
C4H8O5
> <MOLECULAR_WEIGHT>
136.1033
> <EXACT_MASS>
136.037173366
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
11.606817729723055
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R)-2,3,4-trihydroxybutanoic acid
> <ALOGPS_LOGP>
-2.11
> <JCHEM_LOGP>
-2.149074426666667
> <ALOGPS_LOGS>
0.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.025178139889814
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4007287139451523
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981778620620938
> <JCHEM_POLAR_SURFACE_AREA>
97.99
> <JCHEM_REFRACTIVITY>
26.346
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.88e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
threonic acid
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00281
> <GENERIC_NAME>
Threonic acid
$$$$