PhytoHub: Showing entry for Indole-3-aldehyde

Indole-3-aldehyde

Identification

PhytoHub ID

PHUB002961

Name

Indole-3-aldehyde

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

175.187

Monoisotopic Mass

175.063328534

Chemical Formula

C₁₀H₉NO₂

IUPAC Name

Not Available

InChI Key

SEOVTRFCIGRIMH-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

SMILES

OC(=O)CC1=CNC2=CC=CC=C12

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: Not Available
Hydrogen Donors: Not Available
Rotatable Bond Count: Not Available
Polar Surface Area: Not Available
Refractivity: Not Available
Polarizability: Not Available
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Amino acid metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Broccoli and mustard glucosinolates	N-containing compounds	Glucosinolates	Not Available	Show Food Phytochemical
Tryptophan	N-containing compounds	Amino acids	Not Available	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Technology	Ion Mode	Collision Energy	View
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Not Available	Positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Not Available	Positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Not Available	Positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Not Available	Positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Not Available	Positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Not Available	Positive	Not Available	View Spectrum
GC-MS	GC-MS	Not Available	Not Available	Not Available	View Spectrum
GC-MS	GC-MS	Not Available	Not Available	Not Available	View Spectrum
GC-MS	EI-B	instrument=HITACHI M-80	positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies	positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies	positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies	positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies	positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies	positive	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies	positive	Not Available	View Spectrum
GC-MS	GC-MS	Not Available	Not Available	Not Available	View Spectrum
GC-MS	GC-MS	Not Available	Not Available	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Leco Pegasus IV	positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, energy0	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)CC1=C[NH]C2=CC=CC=C12)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, energy0	Ei	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, energy0	Ei	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)N1C=C(CC(=O)O)C2=CC=CC=C21)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)CC1=C[NH]C2=CC=CC=C12)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)N1C=C(CC(=O)O)C2=CC=CC=C21)	Positive	Not Available	View Spectrum
LC-MS/MS	Quattro_QQQ	delivery=Flow_Injection analyzer=Triple_Quad	Positive	10V	View Spectrum
LC-MS/MS	Quattro_QQQ	delivery=Flow_Injection analyzer=Triple_Quad	Positive	25V	View Spectrum
LC-MS/MS	Quattro_QQQ	delivery=Flow_Injection analyzer=Triple_Quad	Positive	40V	View Spectrum
LC-MS/MS	EI-B (HITACHI M-80)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	10V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	20V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	30V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	40V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	50V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Positive	10V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Positive	20V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Positive	30V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Positive	40V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Positive	50V	View Spectrum
LC-MS/MS	LC-ESI-QQ (UPLC Waters, Quattro Ultima Pt Micromass)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Not Available	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Not Available	Positive	30V	View Spectrum
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Not Available	Negative	V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	10V	View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Tryptophan	Asparagus	Vegetables, Other vegetables	Publications	Show
Tryptophan	Avocado	Vegetables, Fruit vegetables	Publications	Show
Tryptophan	Banana	Fruit, Tropical fruits	Publications	Show
Tryptophan	Bell pepper (Capsicum annuum, mild varieties)	Vegetables, Fruit vegetables	Publications	Show
Tryptophan	Bitter melon	Vegetables, Other vegetables	Publications	Show
Tryptophan	Broccoli	Vegetables, Cabbages	Publications	Show
Tryptophan	Cauliflower	Vegetables, Cabbages	Publications	Show
Tryptophan	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Tryptophan	Ginger	Herbs and Spices	Publications	Show
Tryptophan	Grape green	Fruit, Berries	Publications	Show
Tryptophan	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Tryptophan	Mikan	Fruit, Citrus	Publications	Show
Tryptophan	Okra	Condiments and seasonings	Publications	Show
Tryptophan	Onion	Vegetables, Onion-family	Publications	Show
Tryptophan	Peach	Fruit, Drupes	Publications	Show
Tryptophan	Pineapple	Fruit, Tropical fruits	Publications	Show
Tryptophan	Potato	Vegetables, Tubers	Publications	Show
Tryptophan	Spinach	Vegetables, Leaf vegetables	Publications	Show
Tryptophan	Spring onion	Vegetables, Onion-family	Publications	Show
Tryptophan	Strawberry	Fruit, Berries	Publications	Show
Tryptophan	Tomato	Vegetables, Fruit vegetables	Publications	Show
Tryptophan	Watermelon	Vegetables, Gourds	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Tryptophan		Indole-3-aldehyde	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₉NO₂	175.063328534

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Indole-3-aldehyde

Identification

Structure for Indole-3-aldehyde

Calculated Properties

External Links

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism