Showing Compound Inodxyl glucuronide (FDB027471)

Record Information

Version

1.0

Creation date

2011-09-21 01:24:53 UTC

Update date

2024-11-29 22:25:21 UTC

Primary ID

FDB027471

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Inodxyl glucuronide

Description

Inodxyl glucuronide is a natural human metabolite of Inodxyl generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB]

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylate	HMDB
1H-indol-3-yl beta-D-Glucopyranosiduronic acid	HMDB
1H-indol-3-yl Β-D-glucopyranosiduronic acid	HMDB
3-Indolyl-beta-D-glucuronide	HMDB
3-Indolyl-β-D-glucuronide	HMDB
indol-3-yl beta-D-Glucosiduronic acid	HMDB
indol-3-yl Β-D-glucosiduronic acid	HMDB
Indolyl 3-glucuronide	HMDB
Indoxyl beta-D-glucuronide	HMDB
Indoxyl glucuronide	MeSH

Showing 1 to 10 of 14 entries

Predicted Properties

Property	Value	Source
Water Solubility	16 g/L	ALOGPS
logP	-0.25	ALOGPS
logP	-0.18	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.14 m³·mol⁻¹	ChemAxon
Polarizability	29.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H15NO7

IUPAC name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylic acid

InChI Identifier

InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

InChI Key

KUYNOZVWCFXSNE-BYNIDDHOSA-N

Isomeric SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=CNC3=CC=CC=C23)O[C@@H]([C@H]1O)C(O)=O

Average Molecular Weight

309.2714

Monoisotopic Molecular Weight

309.084851839

Classification

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Glycosyl compound
O-glycosyl compound
Indole
Indole or derivatives
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Benzenoid
Substituted pyrrole
Pyran
Oxane
Heteroaromatic compound
Pyrrole
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Alcohol
Organopnictogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Dermal

Enteral:

Ingestion

Source:

Endogenous

Biological location:

Biofluid and excreta:

Organ and components:

Role

Biological role:

Waste product

Whole grain cereal products

Nuts and legumes:

Nuts

Legumes:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Inodxyl glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4l-9440000000-bfc2e7826a38fc54a659	Spectrum
Predicted GC-MS	Inodxyl glucuronide, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0k9x-8353290000-3a601c46b189b533c83c	Spectrum
Predicted GC-MS	Inodxyl glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Inodxyl glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0560-9300000000-f694349a78bea2cb0ffe	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-5904000000-8bf39e547eb2b27a3280	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-053r-9500000000-42b3fce70f87c2ff7dfb	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-ce455704ccf2893b636a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-1239b9abceae57df62f2	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-053r-2900000000-95de8321e30ec1e7088d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0540-9700000000-83509b6e28186fd66822	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0922000000-ef0a5cbc5361f85bafa6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-0900000000-31149dd5ac95dc0e6d4a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-1900000000-6207458443ae87121166	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-1946000000-d0884ddc158f5c2e2305	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1910000000-20643642fba167f27220	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-4900000000-09227e0d8828f4f02087	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-0779000000-6f34380306542677a4c3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2910000000-bdc87df47bfb4accf9a0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-1900000000-f235e149a62605d42a9c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0918000000-57ff222ca948b0370f11	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01qc-0892000000-36c7598176c1da6d7b3b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00o0-3900000000-b0dc9309e42e8fc783f0	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB10319

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Name	Gene Name	UniProt ID
Beta-glucuronidase	GUSB	P08236
UDP-glucuronosyltransferase 1-1	UGT1A1	P22309
UDP-glucuronosyltransferase 1-3	UGT1A3	P35503
UDP-glucuronosyltransferase 1-4	UGT1A4	P22310
UDP-glucuronosyltransferase 1-5	UGT1A5	P35504
UDP-glucuronosyltransferase 1-6	UGT1A6	P19224
UDP-glucuronosyltransferase 1-9	UGT1A9	O60656
UDP-glucuronosyltransferase 2A1	UGT2A1	Q9Y4X1
UDP-glucuronosyltransferase 2A3	UGT2A3	Q6UWM9
UDP-glucuronosyltransferase 2B11	UGT2B11	O75310