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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-22 21:58:23 UTC

Update Date

2023-02-21 17:17:17 UTC

HMDB ID

HMDB0006293

Secondary Accession Numbers

HMDB06293

Metabolite Identification

Common Name

L-Erythrulose

Description

L-Erythrulose belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. L-Erythrulose has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make L-erythrulose a potential biomarker for the consumption of these foods. L-Erythrulose is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on L-Erythrulose.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Glycero-tetrulose	ChEBI
(3S)-1,3,4-Trihydroxybutan-2-one	HMDB
Erythrulose	MeSH, HMDB
Erythrulose, (R)-isomer	MeSH, HMDB

Chemical Formula

C₄H₈O₄

Average Molecular Weight

120.1039

Monoisotopic Molecular Weight

120.042258744

IUPAC Name

(3S)-1,3,4-trihydroxybutan-2-one

Traditional Name

L-erythrulose

CAS Registry Number

533-50-6

SMILES

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

InChI Identifier

InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1

InChI Key

UQPHVQVXLPRNCX-VKHMYHEASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Monosaccharide
Beta-hydroxy ketone
Acyloin
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

erythrulose (CHEBI:27913 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0006293)

Source

Endogenous

Endogenous (HMDB: HMDB0006293)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	300300 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	915 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2	ChemAxon
logS	0.88	ALOGPS
pKa (Strongest Acidic)	12.32	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	25.64 m³·mol⁻¹	ChemAxon
Polarizability	10.95 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
DarkChem	[M+H]+	125.703	31661259
DarkChem	[M-H]-	120.285	31661259
DeepCCS	[M+H]+	121.054	30932474
DeepCCS	[M-H]-	117.397	30932474
DeepCCS	[M-2H]-	154.499	30932474
DeepCCS	[M+Na]+	129.704	30932474
AllCCS	[M+H]+	128.6	32859911
AllCCS	[M+H-H2O]+	124.4	32859911
AllCCS	[M+NH4]+	132.5	32859911
AllCCS	[M+Na]+	133.7	32859911
AllCCS	[M-H]-	121.0	32859911
AllCCS	[M+Na-2H]-	124.1	32859911
AllCCS	[M+HCOO]-	127.6	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. Predicted by Afia on May 17, 2022.	0.85 minutes	32390414
Predicted by Siyang on May 30, 2022	9.4422 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.06 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	241.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	702.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	347.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	42.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	216.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	277.0 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	238.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	684.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	600.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	40.7 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	832.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	660.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	319.8 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	314.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Erythrulose	OC[C@H](O)C(=O)CO	2195.6	Standard polar	33892256
L-Erythrulose	OC[C@H](O)C(=O)CO	1122.5	Standard non polar	33892256
L-Erythrulose	OC[C@H](O)C(=O)CO	1163.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Erythrulose,1TMS,isomer #1	C[Si](C)(C)OC[C@H](O)C(=O)CO	1272.1	Semi standard non polar	33892256
L-Erythrulose,1TMS,isomer #2	C[Si](C)(C)O[C@@H](CO)C(=O)CO	1243.4	Semi standard non polar	33892256
L-Erythrulose,1TMS,isomer #3	C[Si](C)(C)OCC(=O)[C@@H](O)CO	1290.5	Semi standard non polar	33892256
L-Erythrulose,1TMS,isomer #4	C[Si](C)(C)OC(CO)=C(O)CO	1311.7	Semi standard non polar	33892256
L-Erythrulose,1TMS,isomer #5	C[Si](C)(C)OC(=CO)[C@@H](O)CO	1318.1	Semi standard non polar	33892256
L-Erythrulose,2TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C(=O)CO	1361.4	Semi standard non polar	33892256
L-Erythrulose,2TMS,isomer #2	C[Si](C)(C)OCC(=O)[C@@H](O)CO[Si](C)(C)C	1393.9	Semi standard non polar	33892256
L-Erythrulose,2TMS,isomer #3	C[Si](C)(C)OCC(O)=C(CO)O[Si](C)(C)C	1401.1	Semi standard non polar	33892256
L-Erythrulose,2TMS,isomer #4	C[Si](C)(C)OC[C@H](O)C(=CO)O[Si](C)(C)C	1365.3	Semi standard non polar	33892256
L-Erythrulose,2TMS,isomer #5	C[Si](C)(C)OCC(=O)[C@H](CO)O[Si](C)(C)C	1374.2	Semi standard non polar	33892256
L-Erythrulose,2TMS,isomer #6	C[Si](C)(C)OC(CO)=C(CO)O[Si](C)(C)C	1386.9	Semi standard non polar	33892256
L-Erythrulose,2TMS,isomer #7	C[Si](C)(C)OC(=CO)[C@H](CO)O[Si](C)(C)C	1370.4	Semi standard non polar	33892256
L-Erythrulose,2TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O)CO	1430.9	Semi standard non polar	33892256
L-Erythrulose,2TMS,isomer #9	C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@@H](O)CO	1405.5	Semi standard non polar	33892256
L-Erythrulose,3TMS,isomer #1	C[Si](C)(C)OCC(=O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1443.1	Semi standard non polar	33892256
L-Erythrulose,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(CO)O[Si](C)(C)C	1503.6	Semi standard non polar	33892256
L-Erythrulose,3TMS,isomer #3	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	1443.1	Semi standard non polar	33892256
L-Erythrulose,3TMS,isomer #4	C[Si](C)(C)OCC(O)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1551.2	Semi standard non polar	33892256
L-Erythrulose,3TMS,isomer #5	C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	1517.9	Semi standard non polar	33892256
L-Erythrulose,3TMS,isomer #6	C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	1511.0	Semi standard non polar	33892256
L-Erythrulose,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1612.4	Semi standard non polar	33892256
L-Erythrulose,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1586.7	Standard non polar	33892256
L-Erythrulose,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C	1417.0	Standard polar	33892256
L-Erythrulose,4TMS,isomer #2	C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1564.7	Semi standard non polar	33892256
L-Erythrulose,4TMS,isomer #2	C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1491.6	Standard non polar	33892256
L-Erythrulose,4TMS,isomer #2	C[Si](C)(C)OC=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1478.3	Standard polar	33892256
L-Erythrulose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O)C(=O)CO	1514.1	Semi standard non polar	33892256
L-Erythrulose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CO)C(=O)CO	1516.1	Semi standard non polar	33892256
L-Erythrulose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@H](O)CO	1531.6	Semi standard non polar	33892256
L-Erythrulose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CO)=C(O)CO	1587.3	Semi standard non polar	33892256
L-Erythrulose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@@H](O)CO	1551.1	Semi standard non polar	33892256
L-Erythrulose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CO	1805.0	Semi standard non polar	33892256
L-Erythrulose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@H](O)CO[Si](C)(C)C(C)(C)C	1798.0	Semi standard non polar	33892256
L-Erythrulose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)=C(CO)O[Si](C)(C)C(C)(C)C	1911.6	Semi standard non polar	33892256
L-Erythrulose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O)C(=CO)O[Si](C)(C)C(C)(C)C	1844.1	Semi standard non polar	33892256
L-Erythrulose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)[C@H](CO)O[Si](C)(C)C(C)(C)C	1822.0	Semi standard non polar	33892256
L-Erythrulose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CO)=C(CO)O[Si](C)(C)C(C)(C)C	1906.1	Semi standard non polar	33892256
L-Erythrulose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CO)[C@H](CO)O[Si](C)(C)C(C)(C)C	1858.1	Semi standard non polar	33892256
L-Erythrulose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)CO	1909.8	Semi standard non polar	33892256
L-Erythrulose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	1861.1	Semi standard non polar	33892256
L-Erythrulose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2097.1	Semi standard non polar	33892256
L-Erythrulose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2178.0	Semi standard non polar	33892256
L-Erythrulose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2107.7	Semi standard non polar	33892256
L-Erythrulose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2197.0	Semi standard non polar	33892256
L-Erythrulose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2129.5	Semi standard non polar	33892256
L-Erythrulose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	2143.8	Semi standard non polar	33892256
L-Erythrulose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2403.2	Semi standard non polar	33892256
L-Erythrulose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2288.5	Standard non polar	33892256
L-Erythrulose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1985.5	Standard polar	33892256
L-Erythrulose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2356.4	Semi standard non polar	33892256
L-Erythrulose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2220.3	Standard non polar	33892256
L-Erythrulose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1988.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Erythrulose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000000000-2cb7e66fe6145a66daf9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Erythrulose GC-MS (3 TMS) - 70eV, Positive	splash10-00di-9262000000-6c3f26333dcbcf65e84a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Erythrulose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Erythrulose 10V, Positive-QTOF	splash10-00di-1900000000-d7c8a475b881347f256f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Erythrulose 20V, Positive-QTOF	splash10-0r6r-9500000000-2db5fb9734add52a2c7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Erythrulose 40V, Positive-QTOF	splash10-052o-9000000000-dad4040d50c9149852fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Erythrulose 10V, Negative-QTOF	splash10-066r-6900000000-a1f6a9b9c72a81274148	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Erythrulose 20V, Negative-QTOF	splash10-0aor-9500000000-ef69b474a20dfaca964b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Erythrulose 40V, Negative-QTOF	splash10-0a4i-9000000000-00aeaeeccfe34e308f16	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Erythrulose 10V, Negative-QTOF	splash10-0ul0-9500000000-f38d81dfb9e7b278efba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Erythrulose 20V, Negative-QTOF	splash10-0a4i-9000000000-8110ee6cac7e5a51605d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Erythrulose 40V, Negative-QTOF	splash10-0a4i-9000000000-e19c5b01906b0f9f5135	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Erythrulose 10V, Positive-QTOF	splash10-000i-9200000000-a9a8d9113d5cf3685916	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Erythrulose 20V, Positive-QTOF	splash10-000i-9100000000-1fce97582b1fa9206aec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Erythrulose 40V, Positive-QTOF	splash10-0006-9000000000-f65c9209ee34e46da4c7	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB023881

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

Not Available

PubChem Compound

5460032

PDB ID

LER

ChEBI ID

27913

Food Biomarker Ontology

Not Available

VMH ID

ERYTH

MarkerDB ID

Not Available

Good Scents ID

rw1595171

References

Synthesis Reference

Muller, H.; Montigel, C.; Reichstein, T. Pure l-erythrulose (1,2-ketotetrose). Helvetica Chimica Acta (1937), 20 1468-73.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Simpson GL, Ortwerth BJ: The non-oxidative degradation of ascorbic acid at physiological conditions. Biochim Biophys Acta. 2000 Apr 15;1501(1):12-24. [PubMed:10727845 ]

Showing metabocard for L-Erythrulose (HMDB0006293)

MOL for HMDB0006293 (L-Erythrulose)

3D MOL for HMDB0006293 (L-Erythrulose)

3D SDF for HMDB0006293 (L-Erythrulose)

3D-SDF for HMDB0006293 (L-Erythrulose)

PDB for HMDB0006293 (L-Erythrulose)

3D PDB for HMDB0006293 (L-Erythrulose)

SMILES for HMDB0006293 (L-Erythrulose)

INCHI for HMDB0006293 (L-Erythrulose)

Structure for HMDB0006293 (L-Erythrulose)

3D Structure for HMDB0006293 (L-Erythrulose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra