Standard Compound Records

Database Entry: cq_10492

2D-Structure

3D-Structure

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Basic Information

Name:l-(+)-threose
Synonyms:l-(+)-threose;95-44-3;EINECS 202-419-6;L-(+)-Threose;L-Threose;(2S)-tetrahydrofuran-2,3,4-triol;(2S)-oxolane-2,3,4-triol
Molecular Weight:120.10392
Formula:C4H8O4
CAS:95-44-3
Isomeric SMILES:C1C(C([C@H](O1)O)O)O
Canonical SMILES:C1C(C(C(O1)O)O)O
InChI:InChI=1/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3+,4+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.52 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:678989
PubChem CID:101562
ChemIDplus:000095443
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00124 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3151416,13,10,72274.184.963N_AN_A
2C3161515,14,11,83382.192.886N_AN_A
3C3141316,12,9,644103.0114.076N_AN_A
4O121114,1388N_AN_AN_AN_A
5C2131215,12,4,51169.874.400N_AN_A
6O10915,255N_AN_AN_AN_A
7O111016,366N_AN_AN_AN_A
8O9814,177N_AN_AN_AN_A
9H7615N_AN_A3.665.396N_AN_A
10H8716N_AN_A3.745.410N_AN_A
11H6514N_AN_A5.566.085N_AN_A
12H4413N_AN_A3.7754.978N_AN_A
13H5413N_AN_A4.0254.980N_AN_A
14H2210N_AN_A4.810.440N_AN_A
15H3311N_AN_A4.810.918N_AN_A
16H119N_AN_A2.00.841N_AN_A

Mass Spectra related

C12N14 Mass data:120.042258745
C13N14 Mass data:124.055678096
C12N15 Mass data:120.042258745
C13N15 Mass data:124.055678096

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:
Similar Structure:|cq_01157||cq_03652|
Comments: