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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:00 UTC

Update Date

2023-02-21 17:22:34 UTC

HMDB ID

HMDB0032651

Secondary Accession Numbers

HMDB32651

Metabolite Identification

Common Name

(Z)-Tamarindienal

Description

(Z)-Tamarindienal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Based on a literature review very few articles have been published on (Z)-Tamarindienal.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₆H₆O₃

Average Molecular Weight

126.11

Monoisotopic Molecular Weight

126.031694058

IUPAC Name

(3E)-2,5-dioxohex-3-enal

Traditional Name

(3E)-2,5-dioxohex-3-enal

CAS Registry Number

149575-43-9

SMILES

CC(=O)\C=C\C(=O)C=O

InChI Identifier

InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+

InChI Key

RFTMILUWMDIPHH-NSCUHMNNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Alpha,beta-unsaturated ketone
Enone
Alpha-ketoaldehyde
Acryloyl-group
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0032651)

Source

Endogenous

Endogenous (HMDB: HMDB0032651)

Plant

Plant (HMDB: HMDB0032651)

Exogenous

Food

Food (HMDB: HMDB0032651)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0032651)

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	244400 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	9.02 g/L	ALOGPS
logP	0.45	ALOGPS
logP	0.71	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	19.41	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	32.57 m³·mol⁻¹	ChemAxon
Polarizability	11.85 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]+	126.719	30932474
DeepCCS	[M-H]-	123.504	30932474
DeepCCS	[M-2H]-	160.531	30932474
DeepCCS	[M+Na]+	135.685	30932474
AllCCS	[M+H]+	128.3	32859911
AllCCS	[M+H-H2O]+	124.0	32859911
AllCCS	[M+NH4]+	132.3	32859911
AllCCS	[M+Na]+	133.4	32859911
AllCCS	[M-H]-	124.8	32859911
AllCCS	[M+Na-2H]-	127.3	32859911
AllCCS	[M+HCOO]-	130.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-Tamarindienal	CC(=O)\C=C\C(=O)C=O	1768.5	Standard polar	33892256
(Z)-Tamarindienal	CC(=O)\C=C\C(=O)C=O	1040.9	Standard non polar	33892256
(Z)-Tamarindienal	CC(=O)\C=C\C(=O)C=O	1075.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-Tamarindienal,1TMS,isomer #1	C=C(/C=C/C(=O)C=O)O[Si](C)(C)C	1337.6	Semi standard non polar	33892256
(Z)-Tamarindienal,1TMS,isomer #1	C=C(/C=C/C(=O)C=O)O[Si](C)(C)C	1189.2	Standard non polar	33892256
(Z)-Tamarindienal,1TBDMS,isomer #1	C=C(/C=C/C(=O)C=O)O[Si](C)(C)C(C)(C)C	1600.6	Semi standard non polar	33892256
(Z)-Tamarindienal,1TBDMS,isomer #1	C=C(/C=C/C(=O)C=O)O[Si](C)(C)C(C)(C)C	1425.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Tamarindienal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5a-9100000000-594f84523d6cb6670588	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Tamarindienal 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 - (Z)-Tamarindienal 10V, Positive-QTOF	splash10-0a6r-3900000000-93fdeb4bc3ead86ef639	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Tamarindienal 20V, Positive-QTOF	splash10-0a4i-7900000000-44a89a7ef1638b0f25ee	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Tamarindienal 40V, Positive-QTOF	splash10-0k96-9000000000-a5cf6b1434e5e576e583	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Tamarindienal 10V, Negative-QTOF	splash10-004i-2900000000-009b2cd5085459579a6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Tamarindienal 20V, Negative-QTOF	splash10-004j-9600000000-ab6d9e0897af3b2b8deb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Tamarindienal 40V, Negative-QTOF	splash10-0pb9-9200000000-e6bf5c777016acbc6263	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Tamarindienal 10V, Positive-QTOF	splash10-0uk9-9000000000-8619fda4a98ded3909bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Tamarindienal 20V, Positive-QTOF	splash10-0frx-9000000000-64c6ef3a75bafc8b2ef4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Tamarindienal 40V, Positive-QTOF	splash10-0006-9000000000-9b5178b96d2165f24022	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Tamarindienal 10V, Negative-QTOF	splash10-000t-9100000000-500713bfddfc03d44857	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Tamarindienal 20V, Negative-QTOF	splash10-05ot-9000000000-418c74ab8dae58237e98	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Tamarindienal 40V, Negative-QTOF	splash10-014i-9000000000-cbf9ab635e112dd6206c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB010600

KNApSAcK ID

Not Available

Chemspider ID

26945570

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13433797

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1830591

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (Z)-Tamarindienal (HMDB0032651)

MOL for HMDB0032651 ((Z)-Tamarindienal)

3D MOL for HMDB0032651 ((Z)-Tamarindienal)

3D SDF for HMDB0032651 ((Z)-Tamarindienal)

3D-SDF for HMDB0032651 ((Z)-Tamarindienal)

PDB for HMDB0032651 ((Z)-Tamarindienal)

3D PDB for HMDB0032651 ((Z)-Tamarindienal)

SMILES for HMDB0032651 ((Z)-Tamarindienal)

INCHI for HMDB0032651 ((Z)-Tamarindienal)

Structure for HMDB0032651 ((Z)-Tamarindienal)

3D Structure for HMDB0032651 ((Z)-Tamarindienal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra