ContaminantDB: ASCORBIC ACID

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:54:45 UTC

Update Date

2016-10-28 10:01:48 UTC

Accession Number

CHEM004780

Identification

Common Name

ASCORBIC ACID

Class

Small Molecule

Description

The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate.

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Acide ascorbique	ChEBI
Acido ascorbico	ChEBI
Acidum ascorbicum	ChEBI
Acidum ascorbinicum	ChEBI
Ascoltin	ChEBI
Ascorbicap	ChEBI
Ascorbinsaeure	ChEBI
e 300	ChEBI
e-300	ChEBI
e300	ChEBI
L-(+)-Ascorbic acid	ChEBI
L-Ascorbate	ChEBI
Vitamin C	ChEBI
Monodehydroascorbate radical	Kegg
Ascorbate radical	Kegg
Semidehydroascorbic acid	Kegg
ASCOR	Kegg
L-(+)-Ascorbate	Generator
L-Ascorbic acid	Generator
Monodehydroascorbic acid radical	Generator
Ascorbic acid radical	Generator
Semidehydroascorbate	Generator
Ascorbate	Generator
(+)-Ascorbate	HMDB
(+)-Ascorbic acid	HMDB
(+)-Sodium L-ascorbate	HMDB
3-keto-L-Gulofuranolactone	HMDB
3-oxo-L-Gulofuranolactone	HMDB
Adenex	HMDB
Allercorb	HMDB
Antiscorbic vitamin	HMDB
Antiscorbutic vitamin	HMDB
arco-Cee	HMDB
Ascor-b.i.d.	HMDB
Ascorb	HMDB
Ascorbajen	HMDB
Ascorbicab	HMDB
Ascorbicin	HMDB
Ascorbin	HMDB
Ascorbutina	HMDB
Ascorin	HMDB
Ascorteal	HMDB
Ascorvit	HMDB
C-Level	HMDB
C-Long	HMDB
C-Quin	HMDB
C-Span	HMDB
C-Vimin	HMDB
Cantan	HMDB
Cantaxin	HMDB
Catavin C	HMDB
Ce lent	HMDB
Ce-mi-lin	HMDB
Ce-vi-sol	HMDB
Cebicure	HMDB
Cebid	HMDB
Cebion	HMDB
Cebione	HMDB
Cecon	HMDB
Cee-caps TD	HMDB
Cee-vite	HMDB
Cegiolan	HMDB
Ceglion	HMDB
Ceklin	HMDB
Celaskon	HMDB
Celin	HMDB
Cell C	HMDB
Cemagyl	HMDB
Cemill	HMDB
Cenetone	HMDB
Cenolate	HMDB
Cereon	HMDB
Cergona	HMDB
Cescorbat	HMDB
Cetamid	HMDB
Cetane	HMDB
Cetane-caps TC	HMDB
Cetane-caps TD	HMDB
Cetebe	HMDB
Cetemican	HMDB
Cevalin	HMDB
Cevatine	HMDB
Cevex	HMDB
Cevi-bid	HMDB
Cevimin	HMDB
Cevital	HMDB
Cevitamate	HMDB
Cevitamic acid	HMDB
Cevitamin	HMDB
Cevitan	HMDB
Cevitex	HMDB
Cewin	HMDB
Chewcee	HMDB
Ciamin	HMDB
Cipca	HMDB
Citriscorb	HMDB
Citrovit	HMDB
Colascor	HMDB
Concemin	HMDB
Davitamon C	HMDB
Dora-C-500	HMDB
Duoscorb	HMDB
Ferrous ascorbate	HMDB, MeSH
gamma-Lactone L-threo-hex-2-enonate	HMDB
gamma-Lactone L-threo-hex-2-enonic acid	HMDB
HiCee	HMDB
Hybrin	HMDB, MeSH
ido-C	HMDB
Juvamine	HMDB
Kangbingfeng	HMDB
Kyselina askorbova	HMDB
L(+)-Ascorbate	HMDB
L(+)-Ascorbic acid	HMDB
L-3-Ketothreohexuronic acid lactone	HMDB
L-Lyxoascorbate	HMDB
L-Lyxoascorbic acid	HMDB
L-threo-Ascorbic acid	HMDB
L-Xyloascorbate	HMDB
L-Xyloascorbic acid	HMDB
Laroscorbine	HMDB
Lemascorb	HMDB
Liqui-cee	HMDB
Meri-c	HMDB
Natrascorb	HMDB
Natrascorb injectable	HMDB
Planavit C	HMDB
Proscorbin	HMDB
Redoxon	HMDB
Ribena	HMDB
Ronotec 100	HMDB
Rontex 100	HMDB
Roscorbic	HMDB
Rovimix C	HMDB
Scorbacid	HMDB
Scorbu C	HMDB
Scorbu-C	HMDB
Secorbate	HMDB
Sodascorbate	HMDB
Suncoat VC 40	HMDB
Testascorbic	HMDB
VASC	HMDB
Vicelat	HMDB
Vicin	HMDB
Vicomin C	HMDB
Viforcit	HMDB
Viscorin	HMDB
Viscorin 100m	HMDB
Vitace	HMDB
Vitacee	HMDB
Vitacimin	HMDB
Vitacin	HMDB
Vitamisin	HMDB
Vitascorbol	HMDB
Xitix	HMDB
L Ascorbic acid	MeSH, HMDB
Acid, ascorbic	MeSH, HMDB
Ascorbate, ferrous	MeSH, HMDB
Ascorbate, sodium	MeSH, HMDB
Magnesium ascorbate	MeSH, HMDB
Magnesium ascorbicum	MeSH, HMDB
Magnesium di-L-ascorbate	MeSH, HMDB
Di-L-ascorbate, magnesium	MeSH, HMDB
Ascorbic acid, monosodium salt	MeSH, HMDB
Magnesium di L ascorbate	MeSH, HMDB
Magnorbin	MeSH, HMDB
Sodium ascorbate	MeSH, HMDB
Acid, L-ascorbic	MeSH, HMDB
Ascorbate, magnesium	MeSH, HMDB
ASCORBIC ACID	ChEBI

Chemical Formula

C₆H₈O₆

Average Molecular Mass

176.124 g/mol

Monoisotopic Mass

176.032 g/mol

CAS Registry Number

50-81-7

IUPAC Name

(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one

Traditional Name

vitamin C

SMILES

[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO

InChI Identifier

InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

InChI Key

CIWBSHSKHKDKBQ-JLAZNSOCSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Enediol
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

ascorbic acid (CHEBI:29073 )
Water-soluble vitamins (C00072 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	245 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.9	ChemAxon
logS	0.14	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.03 m³·mol⁻¹	ChemAxon
Polarizability	14.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-4900000000-e99089fd55560fb70cfe	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0912000000-baa8cffda0478e1bc197	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9400000000-8ff8f48bfa2dd4fd3cf5	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9400000000-c1dc72c6cbc49fbf3454	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9400000000-b207f4024993c5a74769	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0911000000-9af0c08e85e0c51a25c4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-4900000000-e99089fd55560fb70cfe	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0912000000-baa8cffda0478e1bc197	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9400000000-8ff8f48bfa2dd4fd3cf5	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9400000000-c1dc72c6cbc49fbf3454	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9400000000-b207f4024993c5a74769	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0911000000-9af0c08e85e0c51a25c4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0560-9700000000-ab53eee999ee7fee672d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0kkj-9357500000-5c2c439f726b729dd50d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-0002-9300000000-d8c8254ad1dd4de2674c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive	splash10-004i-1900000000-da5bc92501d37735007f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-0006-0900000000-b653774b8718c29fe97a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-000i-9200000000-5d1ea04ef6404f5ecf7c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, negative	splash10-000i-9000000000-0371d7191fa8a89176f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 6V, negative	splash10-004i-0900000000-76825c62319d5f4cbed9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 10V, negative	splash10-016r-2900000000-700d5d6247efb36c48d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 13V, negative	splash10-014i-8900000000-4d76fc951d56a75a025e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, negative	splash10-05tr-9300000000-0967cf71e141f71c2e00	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 20V, negative	splash10-052r-9100000000-2bca6a943255612f1e7d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-000i-9000000000-804b40cc657a43d298fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-0a4i-9000000000-cad0cc415c906a783cfc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-0a4r-9000000000-f79a7dfc866621b3c926	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-004i-0900000000-707796161cd4fae98f67	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-004i-0900000000-035a78987127cc9f23f5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-004i-0900000000-dac785ef05051971e946	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-00or-1900000000-a91dc1a29cb724a17811	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-016r-3900000000-78f1f46067d2459f17c7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, negative	splash10-014i-6900000000-8044f242bb90f54a595a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kdi-2900000000-f05a720e6e6361c97e5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bvl-5900000000-6ca3f37a74403d8495c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-5625440c512f60760fdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0o90-2900000000-b7c897849334927f5bf5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bvi-4900000000-1f1fa10e7e06a79c028a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fu-9300000000-b98375c0cd3a54b61ef7	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum