Standard Compound Records

Database Entry: cq_10493

2D-Structure

3D-Structure

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Basic Information

Name:L-(+)-Erythrose
Synonyms:L-(+)-Erythrose;533-49-3;EINECS 208-567-8;L-Erythrose;2,3,4-trihydroxybutanal
Molecular Weight:120.10392
Formula:C4H8O4
CAS:533-49-3
Isomeric SMILES:C(C(C(C=O)O)O)O
Canonical SMILES:C(C(C(C=O)O)O)O
InChI:InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2
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:679879
PubChem CID:101561
ChemIDplus:000533493
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00050 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2141316,10,5,62263.671.307N_AN_A
2C3161514,15,12,84471.075.678N_AN_A
3C3151416,13,11,73390.582.505N_AN_A
4C3131215,9,411200.5223.903N_AN_A
5O981355N_AN_AN_AN_A
6O111015,277N_AN_AN_AN_A
7O121116,388N_AN_AN_AN_A
8O10914,166N_AN_AN_AN_A
9H5514N_AN_A3.5554.631N_AN_A
10H6514N_AN_A3.8055.276N_AN_A
11H8716N_AN_A3.614.857N_AN_A
12H7615N_AN_A4.164.880N_AN_A
13H4413N_AN_A9.7211.397N_AN_A
14H2211N_AN_A4.143.718N_AN_A
15H3312N_AN_A4.813.006N_AN_A
16H1110N_AN_A4.780.448N_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_01357||cq_01290|
Comments: