Standard Compound Records

Database Entry: cq_00301

2D-Structure

3D-Structure

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Basic Information

Name:Dehydroascorbate;Dehydroascorbic acid
Synonyms:Dehydroascorbate;Dehydroascorbic acid;19455-06-2;21090-23-3;2365-07-3;490-83-5;DEHYDROASCORBIC ACID;DHAA;Dehydro-L-ascorbic acid;EINECS 207-720-6;L-Ascorbic acid, dehydro-;L-Dehydroascorbic acid;L-Threo-hexo-2,3-diulosono-1,4-lactone;L-threo-2,3-Hexodiulosonic acid, gamma-lactone;Oxidized ascorbic acid;Oxidized vitamin C;(5S)-5-(1,2-dihydroxyethyl)tetrahydrofuran-2,3,4-trione;(5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione;HMDB01264;
Molecular Weight:174.10824
Formula:C6H6O6
CAS:19455-06-2;21090-23-3;2365-07-3;490-83-5
Isomeric SMILES:C(C([C@@H]1C(=O)C(=O)C(=O)O1)O)O
Canonical SMILES:C(C(C1C(=O)C(=O)C(=O)O1)O)O
InChI:InChI=1/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 187 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.17 [Predicted by ALOGPS]; -1.9 [Predicted by PubChem via XLOGP]; -1.80 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00425
PubChem SID:153544
PubChem CID:10280
ChemIDplus:000490835
CHEBI:17242
HMDB:|HMDB01264|
PDB Component ID:
MetaCyc ID:|L-DEHYDRO-ASCORBATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00322 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171615,12,18,55581.5N_AN_AN_A
2C4151417,14,933197.5N_AN_AN_A
3O121117,131212N_AN_AN_AN_A
4C3181717,16,11,62268.8N_AN_AN_A
5C4141315,13,844182.5N_AN_AN_A
6O981599N_AN_AN_AN_A
7C4131212,14,766163.0N_AN_AN_A
8C2161518,10,3,41163.8N_AN_AN_A
9O111018,288N_AN_AN_AN_A
10O87141010N_AN_AN_AN_A
11O76131111N_AN_AN_AN_A
12O10916,177N_AN_AN_AN_A
13H5417N_AN_A4.9N_AN_AN_A
14H6518N_AN_A4.12N_AN_AN_A
15H3316N_AN_A3.555N_AN_AN_A
16H4316N_AN_A3.805N_AN_AN_A
17H2211N_AN_A4.81N_AN_AN_A
18H1110N_AN_A4.78N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01264||

C12N14 Mass data:174.016437925
C13N14 Mass data:180.036566952
C12N15 Mass data:174.016437925
C13N15 Mass data:180.036566952

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; ; amar234826; bant260779; bant261594; bbur139; bgar290434; bhen283166; bmel29459; bqui283165; bsui204722; cace1488; cper1502; ecar218491; efae226185; erum254945; erum302405; hinf71421; hpyl85963; human; ljoh257314; lpne272624; lpne297245; lpne297246; mace188937; meta; mgen2097; mhyo295358; mlot381; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; noce323261; nsp103690; nwin323098; oihe182710; pint246198; plum243265; psp117; rpal258594; rsol305; rtyp257363; saga211110; saur158878; saur158879; saur196620; sent209261; sent295319; sent90370; spyo160490; spyo186103; sthe264199; sthe299768; telo197221; uure2130; vvul196600; wpip955; wsp80849; ypes187410; ypes229193; ypes632; ypse273123
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_03026|
Comments: