Standard Compound Records

Database Entry: cq_10555

2D-Structure

3D-Structure

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Basic Information

Name:3,4-Dihydroxydihydro-2(3H)-furanone
Synonyms:2(3H)-Furanone, dihydro-3,4-dihydroxy- , cis-;Erythronic acid, g-lactone;Erythrono-1,4-lactone;Threono-1,4-lactone;2(3H)-Furanone, dihydro-3,4-dihydroxy- , (3R,4R)-rel-;2(3H)-Furanone, dihydro- 3,4-dihydroxy-, (3R,4R)-re;3,4-Dihydroxydihydro- 2(3H)-furanone;(3R,4R)-rel-dihydro-3,4-dihydroxy-2(3H) -Furanone;3,4-Dihydroxydihydro-2(3H)-furanone;HMDB00349;
Molecular Weight:118.08804
Formula:C4H6O4
CAS:17675-99-9
Isomeric SMILES:
Canonical SMILES:
InChI:InChI=1/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1150 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.72 [Predicted by ALOGPS]; -0.9315 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:|HMDB00349|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_PREDICTED_HNMR: HMDB00349 ||

HMDB_PREDICTED_CNMR: HMDB00349 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O10911,1288N_AN_AN_AN_A
2C4111010,13,744173.5N_AN_AN_A
3C3131211,14,8,53374.5N_AN_AN_A
4C3141313,12,9,62277.1N_AN_AN_A
5C2121114,10,3,41170.9N_AN_AN_A
6O761177N_AN_AN_AN_A
7O9814,255N_AN_AN_AN_A
8O8713,166N_AN_AN_AN_A
9H5413N_AN_A4.11N_AN_AN_A
10H6514N_AN_A3.91N_AN_AN_A
11H3312N_AN_A4.325N_AN_AN_A
12H4312N_AN_A4.575N_AN_AN_A
13H229N_AN_A4.81N_AN_AN_A
14H118N_AN_A4.14N_AN_AN_A

Mass Spectra related

C12N14 Mass data:118.026608681
C13N14 Mass data:122.040028032
C12N15 Mass data:118.026608681
C13N15 Mass data:122.040028032

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 G1
Isomer:
Salt:
Data Source:hmdb
Similar Structure:|cq_17566|
Comments: