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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-03-23 05:14:50 UTC

Update Date

2022-09-22 18:34:59 UTC

HMDB ID

HMDB0062642

Secondary Accession Numbers

HMDB62642

Metabolite Identification

Common Name

3-carboxy-2,3-dihydroxypropanoate

Description

Meso-Tartaric acid, also known as (2R,3R)-tartaric acid or (R,R)-tartrate, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Meso-Tartaric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). A tetraric acid that is butanedioic acid substituted by hydroxy groups at positions 2 and 3.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-Tartaric acid	ChEBI
(2R,3R)-Tartaric acid	ChEBI
(R,R)-Tartrate	ChEBI
2,3-Dihydroxysuccinic acid	ChEBI
L-Tartaric acid	ChEBI
Tartaric acid	ChEBI
(+)-Tartarate	Generator
(2R,3R)-Tartarate	Generator
(R,R)-Tartric acid	Generator
2,3-Dihydroxysuccinate	Generator
L-Tartarate	Generator
Tartarate	Generator
Meso-tartarate	Generator
2,3-Dihydroxybutanedioate	Generator
Calcium tartrate tetrahydrate	MeSH
Sodium potassium tartrate	MeSH
Tartaric acid, (r,s)-isomer	MeSH
Tartaric acid, (R-(r,r))-isomer	MeSH
Tartaric acid, ammonium sodium salt, (1:1:1) salt, (r,r)-(+-)-isomer	MeSH
MN(III) tartrate	MeSH
Ammonium tartrate	MeSH
Tartaric acid, calcium salt, (R-r,r)-isomer	MeSH
Tartrate	MeSH
Sodium tartrate	MeSH
Tartaric acid, ((r,r)-(+-))-isomer	MeSH
Tartaric acid, (S-(r,r))-isomer	MeSH
Tartaric acid, monoammonium salt, (R-(r,r))-isomer	MeSH
(R,r)-(+-)-2,3-dihydroxybutanedioic acid, monoammonium monosodium salt	MeSH
Aluminum tartrate	MeSH
Calcium tartrate	MeSH
Potassium tartrate	MeSH
Seignette salt	MeSH
Sodium ammonium tartrate	MeSH
Stannous tartrate	MeSH

Chemical Formula

C₄H₆O₆

Average Molecular Weight

150.0868

Monoisotopic Molecular Weight

150.016437924

IUPAC Name

2,3-dihydroxybutanedioic acid

Traditional Name

(.+-.)-tartaric acid

CAS Registry Number

Not Available

SMILES

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

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)

InChI Key

FEWJPZIEWOKRBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Sugar acid
Short-chain hydroxy acid
Beta-hydroxy acid
Fatty acid
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha-hydroxy acid
Secondary alcohol
1,2-diol
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tetraric acid (CHEBI:15674 )

Ontology

Not Available

Exogenous (HMDB: HMDB0059916)

Food

Fruit

Tropical fruit

Tamarind (FooDB: FOOD00180)

Berry

Common grape (FooDB: FOOD00204)

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	303 g/l	ALOGPS
LogP	-1.35	ALOGPS

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	115.456	30932474

Predicted Molecular Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-1.8	ChemAxon
logS	0.03	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.21 m³·mol⁻¹	ChemAxon
Polarizability	11.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	123.163	30932474
DeepCCS	[M-H]-	119.63	30932474
DeepCCS	[M-2H]-	156.937	30932474
DeepCCS	[M+Na]+	131.918	30932474
AllCCS	[M+H]+	134.9	32859911
AllCCS	[M+H-H2O]+	130.9	32859911
AllCCS	[M+NH4]+	138.6	32859911
AllCCS	[M+Na]+	139.7	32859911
AllCCS	[M-H]-	122.5	32859911
AllCCS	[M+Na-2H]-	124.6	32859911
AllCCS	[M+HCOO]-	127.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	0.89 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5396 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	714.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	403.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	37.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	253.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	124.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	311.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	258.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	762.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	661.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	54.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	858.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	800.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	357.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	478.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-carboxy-2,3-dihydroxypropanoate	OC(C(O)C(O)=O)C(O)=O	2497.4	Standard polar	33892256
3-carboxy-2,3-dihydroxypropanoate	OC(C(O)C(O)=O)C(O)=O	1152.9	Standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate	OC(C(O)C(O)=O)C(O)=O	1387.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-carboxy-2,3-dihydroxypropanoate,1TMS,isomer #1	C[Si](C)(C)OC(C(=O)O)C(O)C(=O)O	1440.1	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(O)C(O)C(=O)O	1416.8	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O)C(=O)O	1500.2	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,2TMS,isomer #2	C[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C)C(=O)O	1541.9	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(=O)O	1507.5	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(O)C(O)C(=O)O[Si](C)(C)C	1478.1	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	1577.4	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1582.8	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1665.6	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O)C(=O)O	1703.9	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(=O)O	1682.8	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	1941.0	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	1981.2	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O	1949.5	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O)C(=O)O[Si](C)(C)C(C)(C)C	1924.7	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2192.3	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2191.4	Semi standard non polar	33892256
3-carboxy-2,3-dihydroxypropanoate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2391.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-473bf90ce56c0c0592a0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-473bf90ce56c0c0592a0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-473bf90ce56c0c0592a0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-473bf90ce56c0c0592a0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9200000000-df0ce9fba754b55674b1	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-MS (4 TMS) - 70eV, Positive	splash10-00di-8029100000-283552abf9161a349136	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxybutanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-056r-9000000000-16517a02beb9427ceaff	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate LC-ESI-QTOF , negative-QTOF	splash10-0002-5900000000-4c66eac9e5850c5fcbe4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate , negative-QTOF	splash10-0072-9600000000-17c4d1ba2b96cd7ef84c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate , negative-QTOF	splash10-0072-9600000000-f9fb12efb15f5ed29bce	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 10V, Negative-QTOF	splash10-0072-9600000000-4115648caec12719bc40	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 20V, Negative-QTOF	splash10-00du-9000000000-76ecadb353351b98d37d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 10V, Positive-QTOF	splash10-0f89-1900000000-81029c7f5a1a1f6c7eef	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 20V, Positive-QTOF	splash10-056r-9500000000-0540950c816c3054bc75	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 40V, Positive-QTOF	splash10-0a70-9100000000-ab88b0c77d915bdf94c8	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 10V, Negative-QTOF	splash10-05bb-8900000000-6145a4d3d74ad91e7c08	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 20V, Negative-QTOF	splash10-0a4r-9500000000-e810b360131a0cd0626c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 40V, Negative-QTOF	splash10-0a4i-9000000000-fd760c42934208e53eab	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 10V, Positive-QTOF	splash10-05o0-3900000000-e52d00e2e7427df264f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 20V, Positive-QTOF	splash10-05p9-9300000000-1e180faafcb2fce14102	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 40V, Positive-QTOF	splash10-0bt9-9000000000-254ae2874ffc06d5337a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 10V, Negative-QTOF	splash10-0a4s-4900000000-4b81a8a41abed679d134	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 20V, Negative-QTOF	splash10-0a4i-9200000000-b73e0df104053da76268	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-carboxy-2,3-dihydroxypropanoate 40V, Negative-QTOF	splash10-052f-9000000000-4d8ce26149e6d7a8763f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00001206

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tartaric_Acid

METLIN ID

Not Available

PubChem Compound

875

PDB ID

Not Available

ChEBI ID

15674

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-carboxy-2,3-dihydroxypropanoate (HMDB0062642)

MOL for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

3D MOL for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

3D SDF for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

3D-SDF for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

PDB for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

3D PDB for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

SMILES for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

INCHI for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

Structure for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

3D Structure for HMDB0062642 (3-carboxy-2,3-dihydroxypropanoate)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra