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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:47 UTC

Update Date

2023-02-21 17:22:29 UTC

HMDB ID

HMDB0032612

Secondary Accession Numbers

HMDB32612

Metabolite Identification

Common Name

3,4-Methylenedioxybenzaldehyde

Description

3,4-Methylenedioxybenzaldehyde, also known as heliotropin or piperonyl aldehyde, belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 3,4-Methylenedioxybenzaldehyde is a sweet, bitter, and coconut tasting compound. 3,4-Methylenedioxybenzaldehyde has been detected, but not quantified in, several different foods, such as highbush blueberries (Vaccinium corymbosum), pepper (spice), rabbiteye blueberries (Vaccinium virgatum), and vanillas (Vanilla). This could make 3,4-methylenedioxybenzaldehyde a potential biomarker for the consumption of these foods. 3,4-Methylenedioxybenzaldehyde 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 3,4-Methylenedioxybenzaldehyde.

Structure

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

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Piperonal                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  O   UNK     0       5.015  -1.295   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.015   1.183   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.807  -0.826   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.472  -0.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.472   0.714   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.806  -1.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.117  -0.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.806   1.484   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.140  -0.826   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.140   0.714   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.474  -1.596   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      10.474  -2.550   0.000  0.00  0.00           H+0
CONECT    1    4    7                                                       
CONECT    2    5    7                                                       
CONECT    3   11                                                            
CONECT    4    1    5    6                                                  
CONECT    5    2    4    8                                                  
CONECT    6    4    9                                                       
CONECT    7    1    2                                                       
CONECT    8    5   10                                                       
CONECT    9    6   10   11                                                  
CONECT   10    8    9                                                       
CONECT   11    3    9   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,3-Benzodioxole-5-carboxaldehyde	ChEBI
3,4-(Methylenedioxy)benzaldehyde	ChEBI
3,4-Dihydroxybenzaldehyde methylene ketal	ChEBI
5-Formyl-1,3-benzodioxole	ChEBI
Heliotropin	ChEBI
Heliotropine	ChEBI
Piperonaldehyde	ChEBI
Piperonyl aldehyde	ChEBI
Piperonylaldehyde	ChEBI
Protocatechuic aldehyde methylene ether	ChEBI
1,3-Benzodioxole-5-carbaldehyde	HMDB
1,3-Benzodioxole-5-carboxaldehyde, 9ci	HMDB
3, 4-(Methylenedioxy)benzaldehyde	HMDB
3, 4-Bis(methylenedioxy)benzaldehyde	HMDB
3,4-(Methylenedioxy)-benzaldehyde	HMDB
3,4-Bis(methylenedioxy)benzaldehyde	HMDB
3,4-Dimethylenedioxybenzaldehyde	HMDB
3,4-METHYLEN-dioxy-benzaldehyde	HMDB
3,4-Methylene-dihydroxybenzaldehyde	HMDB
Blue P	HMDB
Dioxymethylene protocatechuic aldehyde	HMDB
Dioxymethylene-protocatechuic aldehyde	HMDB
FEMA 2911	HMDB
Geliotropin	HMDB
Heliotropine (piperonal)	HMDB
Piperanal	HMDB
Piperonal	HMDB
Piperonal, 8ci	HMDB
3,4-Methylenedioxybenzaldehyde	ChEBI
Heliotrin	MeSH

Chemical Formula

C₈H₆O₃

Average Molecular Weight

150.1314

Monoisotopic Molecular Weight

150.031694058

IUPAC Name

2H-1,3-benzodioxole-5-carbaldehyde

Traditional Name

piperonal

CAS Registry Number

120-57-0

SMILES

[H]C(=O)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2

InChI Key

SATCULPHIDQDRE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Aryl-aldehyde
Benzenoid
Oxacycle
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzodioxoles (CHEBI:8240 )
arenecarbaldehyde (CHEBI:8240 )

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032612)
Cytoplasm (HMDB: HMDB0032612)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032612)

Source

Exogenous

Exogenous (HMDB: HMDB0032612)

Food

Food (HMDB: HMDB0032612)

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)
Vanilla (FooDB: FOOD00195)

Fruit

Berry

Highbush blueberry (FooDB: FOOD00191)
Rabbiteye blueberry (FooDB: FOOD00898)

Endogenous

Plant

Plant (HMDB: HMDB0032612)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032612)

Pharmaceutical industry

Antineoplastic agent

Cancer preventive (HMDB: HMDB0032612)

Pediculicide (HMDB: HMDB0032612)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	37 °C	Not Available
Boiling Point	263.00 to 265.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	3.5 mg/mL at 20 °C	Not Available
LogP	1.05	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.28 g/L	ALOGPS
logP	0.79	ALOGPS
logP	1.31	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.41 m³·mol⁻¹	ChemAxon
Polarizability	14.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	130.134	31661259
DarkChem	[M-H]-	127.649	31661259
DeepCCS	[M+H]+	132.238	30932474
DeepCCS	[M-H]-	129.912	30932474
DeepCCS	[M-2H]-	165.289	30932474
DeepCCS	[M+Na]+	139.748	30932474
AllCCS	[M+H]+	130.3	32859911
AllCCS	[M+H-H2O]+	125.6	32859911
AllCCS	[M+NH4]+	134.7	32859911
AllCCS	[M+Na]+	136.0	32859911
AllCCS	[M-H]-	127.7	32859911
AllCCS	[M+Na-2H]-	128.5	32859911
AllCCS	[M+HCOO]-	129.4	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.	4.07 minutes	32390414
Predicted by Siyang on May 30, 2022	13.3391 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1644.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	487.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	162.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	311.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	130.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	474.3 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	631.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	304.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1072.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	366.4 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	1299.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	361.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	431.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	662.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	509.9 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	201.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Methylenedioxybenzaldehyde	[H]C(=O)C1=CC2=C(OCO2)C=C1	2346.2	Standard polar	33892256
3,4-Methylenedioxybenzaldehyde	[H]C(=O)C1=CC2=C(OCO2)C=C1	1304.1	Standard non polar	33892256
3,4-Methylenedioxybenzaldehyde	[H]C(=O)C1=CC2=C(OCO2)C=C1	1323.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3,4-Methylenedioxybenzaldehyde EI-B (Non-derivatized)	splash10-0f6t-5900000000-deaf6988b3684d4c20e3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,4-Methylenedioxybenzaldehyde CI-B (Non-derivatized)	splash10-0udj-0900000000-b5bce0817d3b7da073b5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,4-Methylenedioxybenzaldehyde EI-B (Non-derivatized)	splash10-0udj-2900000000-dd3223a5400ccb92654c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,4-Methylenedioxybenzaldehyde EI-B (Non-derivatized)	splash10-0f6t-5900000000-f62030c087954cb17793	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,4-Methylenedioxybenzaldehyde EI-B (Non-derivatized)	splash10-0gvk-5900000000-8a0279ec82445d96e75a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,4-Methylenedioxybenzaldehyde EI-B (Non-derivatized)	splash10-0f6t-5900000000-deaf6988b3684d4c20e3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,4-Methylenedioxybenzaldehyde CI-B (Non-derivatized)	splash10-0udj-0900000000-b5bce0817d3b7da073b5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,4-Methylenedioxybenzaldehyde EI-B (Non-derivatized)	splash10-0udj-2900000000-dd3223a5400ccb92654c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,4-Methylenedioxybenzaldehyde EI-B (Non-derivatized)	splash10-0f6t-5900000000-f62030c087954cb17793	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,4-Methylenedioxybenzaldehyde EI-B (Non-derivatized)	splash10-0gvk-5900000000-8a0279ec82445d96e75a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Methylenedioxybenzaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-5900000000-18459b3a00c1178d35a1	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Methylenedioxybenzaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Methylenedioxybenzaldehyde 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 1V, positive-QTOF	splash10-0udi-0900000000-b5b6834400d9d6682544	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 1V, positive-QTOF	splash10-0udi-0900000000-84dd85011e2ee53f2419	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 2V, positive-QTOF	splash10-0udi-1900000000-62ac1d8f95baaaa86cdc	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 2V, positive-QTOF	splash10-0udi-2900000000-845d915e801880fe515e	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 3V, positive-QTOF	splash10-0ukc-4900000000-a2da771088f9bd903b28	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 3V, positive-QTOF	splash10-0fdo-7900000000-6d6138acd0b07ffaf80f	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 3V, positive-QTOF	splash10-0006-9600000000-50b7e072efe444eab046	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 4V, positive-QTOF	splash10-0006-9400000000-a00479fe5850665b281a	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 5V, positive-QTOF	splash10-00kf-9100000000-d767f739422c110699e1	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 6V, positive-QTOF	splash10-014i-9000000000-2c58ea01cf6deb1fd0cb	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 8V, positive-QTOF	splash10-014i-9000000000-e1b8a3928f36d4c767f0	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 9V, positive-QTOF	splash10-014i-9000000000-9a1a6e1587039d548c14	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 11V, positive-QTOF	splash10-014i-9000000000-8cba8d9c4f8d5695ce7f	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde n/a 10V, positive-QTOF	splash10-00di-1900000000-54afeb3dfd71c9fcd607	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde n/a 10V, positive-QTOF	splash10-014i-9000000000-02653bad35d931248654	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde n/a 10V, positive-QTOF	splash10-004i-9000000000-791c4364189bf936d4c3	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde n/a 10V, positive-QTOF	splash10-0006-9000000000-e67da0571423f0e6b4b8	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 0V, positive-QTOF	splash10-00di-1900000000-94cc28f3d5f593c40e43	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde Orbitrap 1V, positive-QTOF	splash10-00di-1900000000-64a29a0890bb37965f42	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde 10V, Positive-QTOF	splash10-0udi-0900000000-e5e34bc7a3df137e69de	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde 20V, Positive-QTOF	splash10-0udi-0900000000-7dea1b5613bf810c5aa5	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde 40V, Positive-QTOF	splash10-0l90-7900000000-0505f5c9e1fbdc94057b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde 10V, Negative-QTOF	splash10-0002-0900000000-b0c81ffa7cb223383909	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde 20V, Negative-QTOF	splash10-0002-0900000000-7ff4ed41bbe2ad283eda	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Methylenedioxybenzaldehyde 40V, Negative-QTOF	splash10-0002-9700000000-abb6ae8bee74f8c6ae31	2016-09-12	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
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Piperonal

METLIN ID

Not Available

PubChem Compound

8438

PDB ID

Not Available

ChEBI ID

8240

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1005891

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 3,4-Methylenedioxybenzaldehyde (HMDB0032612)

MOL for HMDB0032612 (3,4-Methylenedioxybenzaldehyde)

3D MOL for HMDB0032612 (3,4-Methylenedioxybenzaldehyde)

3D SDF for HMDB0032612 (3,4-Methylenedioxybenzaldehyde)

3D-SDF for HMDB0032612 (3,4-Methylenedioxybenzaldehyde)

PDB for HMDB0032612 (3,4-Methylenedioxybenzaldehyde)

3D PDB for HMDB0032612 (3,4-Methylenedioxybenzaldehyde)

SMILES for HMDB0032612 (3,4-Methylenedioxybenzaldehyde)

INCHI for HMDB0032612 (3,4-Methylenedioxybenzaldehyde)

Structure for HMDB0032612 (3,4-Methylenedioxybenzaldehyde)

3D Structure for HMDB0032612 (3,4-Methylenedioxybenzaldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra