PhytoHub: Showing entry for Tartaric acid

Tartaric acid

Identification

PhytoHub ID

PHUB002332

Name

Tartaric acid

Systematic Name

2,3-dihydroxybutanedioic acid

Synonyms

2,3-Dihydroxysuccinic acid
Racemic acid
tartrate
Threaric acid
Uvic acid

CAS Number

526-83-0

Average Mass

150.086

Monoisotopic Mass

150.016437913

Chemical Formula

C₄H₆O₆

IUPAC Name

2,3-dihydroxybutanedioic acid

InChI Key

FEWJPZIEWOKRBE-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

SMILES

OC(C(O)C(O)=O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.61e+02 g/l
LogS (ALOGPS): 0.03
LogP (ALOGPS): -1.27
Hydrogen Acceptors: 6
Hydrogen Donors: 4
Rotatable Bond Count: 3
Polar Surface Area: 115.06000000000002
Refractivity: 26.2134
Polarizability: 11.6109384591219
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -4.330574673439461
pKa (strongest acidic): 2.719041003817166
Number of Rings: 0
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 875
ChEBI: 26849

Taxonomy as Food Phytochemical

Family: Miscellaneous phytochemicals
Class: Miscellaneous phytochemicals
Sub-class: Not Available

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(59.013,0.116);(72.992,0.624);(75.29,0.075);(87.007,1.0);(105.018,0.087);(133.641,0.085);(149.008,0.543)
LC-MS/MS	LC-ESI-TOF	Negative	medium	View Spectrum	(56.998203,0.14014014);(59.013853,0.53953954);(72.993117,1.0);(73.029503,0.01701702);(74.000943,0.03303303);(75.008768,0.06406406);(87.008768,0.36936937);(105.019332,0.02602603);(149.009161,0.01801802)
LC-MS/MS	LC-ESI-TOF	Negative	low	View Spectrum	(56.998203,0.04104104);(59.013853,0.41441441);(72.993117,0.56456456);(73.029503,0.01001001);(75.008768,0.06506507);(87.008768,1.0);(103.003682,0.16716717);(105.019332,0.07107107);(130.998597,0.02402402);(149.009161,0.94994995)
LC-MS/MS	LC-ESI-TOF	Negative	high	View Spectrum	(56.998203,0.03703704);(59.013853,0.22022022);(68.998203,0.05905906);(72.993117,0.24324324)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(72.9936,0.27427427);(87.0099,0.52352352);(148.899,0.1991992);(149.0086,1.0)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(57.0,0.017);(59.1,0.144);(72.9,0.509);(74.4,0.021);(74.9,0.076);(87.3,0.978);(103.2,0.247);(104.9,0.096);(130.9,0.073);(148.9,1.0)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(57.0,0.133);(59.3,0.314);(73.0,1.0);(74.1,0.037);(74.8,0.07);(86.9,0.43);(103.0,0.026);(105.1,0.031);(148.8,0.038)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(56.9,0.179);(59.3,0.337);(69.1,0.025);(72.9,1.0);(74.1,0.026);(75.0,0.02);(87.3,0.111)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(57.3,0.138);(58.1,0.041);(59.2,0.327);(69.0,0.077);(73.1,0.77);(92.2,0.031)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(72.99362,0.54476844);(87.01035,0.84253859);(103.0091,0.24253859);(149.0107,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(59.01075,0.45158792);(72.99362,1.0);(87.01035,0.66382649)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(72.994,0.274);(87.01,0.524);(148.899,0.199);(149.009,1.0)
LC-MS/MS	ESI- LC-Q-TOF/MS	Negative	low	View Spectrum	(59.0158,0.085);(72.9935,0.302);(74.9899,0.059);(87.0094,0.651);(103.0044,0.086);(104.9287,0.074);(148.903,0.178);(149.0086,0.999)

Food Sources

	Name	Group
	Grapes	Fruit, Berries	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Tartaric acid