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Dehydroascorbic Acid

PubChem CID: 440667

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Compound Synonyms DEHYDROASCORBIC ACID, 490-83-5, L-Dehydroascorbic acid, DHAA, Dehydro-L-ascorbic acid, dehydroascorbate, L-Dehydroascorbate, L-Dehydro Ascorbic Acid, L-Threo-hexo-2,3-diulosono-1,4-lactone, (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione, (L)-Dehydroascorbic acid, L-threo-2,3-Hexodiulosonic acid, gamma-lactone, Y2Z3ZTP9UM, L-Ascorbic acid, dehydro-, CHEBI:27956, L-threo-2,3-Hexodiulosonic acid, g-lactone, BIS-DEHYDRO-L-ASCORBIC ACID, (R)-5-((S)-1,2-dihydroxyethyl)furan-2,3,4(5H)-trione, L-threo-2,3-Hexodiulosonic acid gamma-lactone, DEHYROASCORBIC ACID, EINECS 207-720-6, DEHYDROASCORBIC-ACID, DEHYDROASCORBIC ACID [MI], DTXSID00912316, L-threo-2,3-Hexodiulosonic acid, .gamma.-lactone, (5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione, dehydroascorbates, (5R)-5-((1S)-1,2-DIHYDROXYETHYL)FURAN-2,3,4(5H)-TRIONE, Acid, Dehydroascorbic, UNII-Y2Z3ZTP9UM, DTXSID40862023, (5R)-5-((1S)-1,2-dihydroxyethyl)oxolane-2,3,4-trione, 1-Dehydroascorbate, MFCD00066467, 1-Dehydroascorbic acid, Dehydro-L-Ascorbinsaure, Dehydroascorbic Acid, DHA, Epitope ID:194981, L-threo-Dehydroascorbic acid, SCHEMBL66326, GTPL4733, DTXCID70810855, DTXCID201341338, s3329, AKOS027470272, 1ST2830, DB08830, MD16669, BS-28662, HY-110281, CS-0033149, NS00068574, C05422, G12178, Q3116723, Dehydro-L-(+)-ascorbic acid dimer, >=80% (enzymatic), F34401D0-9CF1-428F-ACB9-26935446580D, (5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione (non-preferred name), Dehydro-L-ascorbic acid, L-threo-2,3-hexodiulosonic acid gamma-lactone, Oxidized ascorbic acid, 207-720-6
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 101.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C)C1C
Deep Smiles OC[C@@H][C@H]OC=O)C=O)C5=O))))))O
Heavy Atom Count 12.0
Classyfire Class Lactones
Scaffold Graph Node Level OC1COC(O)C1O
Classyfire Subclass Gamma butyrolactones
Isotope Atom Count 0.0
Molecular Complexity 244.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P19021, P09172, P78417, Q9H4Y5
Iupac Name (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione
Prediction Hob 1.0
Class Lactones
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp -1.0
Superclass Organoheterocyclic compounds
Subclass Gamma butyrolactones
Gsk 4 400 Rule True
Molecular Formula C6H6O6
Scaffold Graph Node Bond Level O=C1COC(=O)C1=O
Prediction Swissadme 0.0
Inchi Key SBJKKFFYIZUCET-JLAZNSOCSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -0.838
Rotatable Bond Count 2.0
State Solid
Logd -0.125
Synonyms Dehydro-L-ascorbic acid, Dehydroascorbic acid, DHAA, L-Dehydroascorbate, L-threo-2,3-Hexodiulosonic acid, gamma-lactone, L-threo-hexo-2,3-diulosono-1,4-Lactone, Oxidized ascorbic acid, Oxidized vitamin C, Dehydro-L-ascorbate, Dehydroascorbate, L-threo-2,3-Hexodiulosonate, g-lactone, L-threo-2,3-Hexodiulosonate, gamma-lactone, L-threo-2,3-Hexodiulosonate, γ-lactone, L-threo-2,3-Hexodiulosonic acid, g-lactone, L-threo-2,3-Hexodiulosonic acid, γ-lactone, Oxidized ascorbate, Acid, dehydroascorbic, L-Dehydro-ascorbate, L-Dehydroascorbic acid, L-threo-Dehydroascorbic acid, dehydroascorbate, dehydroascorbic acid, dehydroascorbic-acid, gamma lactone
Esol Class Very soluble
Functional Groups CO, O=C1COC(=O)C1=O
Compound Name Dehydroascorbic Acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 174.016
Formal Charge 0.0
Monoisotopic Mass 174.016
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 174.11
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -0.13856959999999985
Inchi InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1
Smiles C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Gamma butyrolactones

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