Showing Compound Hydroxyacetic acid uroporphyrin III (FDB023142)

Record Information

Version

1.0

Creation date

2011-09-21 00:25:16 UTC

Update date

2015-07-21 06:57:32 UTC

Primary ID

FDB023142

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hydroxyacetic acid uroporphyrin III

Description

Hydroxyacetic acid uroporphyrin III belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Hydroxyacetic acid uroporphyrin III 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 hydroxyacetic acid uroporphyrin III a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hydroxyacetic acid uroporphyrin III.

CAS Number

163894-01-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Hydroxy-3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate	Generator, HMDB
3(8-,13 Or 17)-(carboxyhydroxymethyl)-8,13,17(3,13,17-,3,8,17 or 3,8,13)-tris(carboxymethyl)-21H,23H-porphine-2,7,12,18-tetrapropanoate	HMDB
3(8-,13 or 17)-(carboxyhydroxymethyl)-8,13,17(3,13,17-,3,8,17 or 3,8,13)-tris(carboxymethyl)-21H,23H-Porphine-2,7,12,18-tetrapropanoate	hmdb
3(8-,13 Or 17)-(carboxyhydroxymethyl)-8,13,17(3,13,17-,3,8,17 or 3,8,13)-tris(carboxymethyl)-21H,23H-porphine-2,7,12,18-tetrapropanoic acid	HMDB
3(8-,13 or 17)-(carboxyhydroxymethyl)-8,13,17(3,13,17-,3,8,17 or 3,8,13)-tris(carboxymethyl)-21H,23H-Porphine-2,7,12,18-tetrapropanoic acid	hmdb
Hydroxyacetate uroporphyrin III	Generator

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	0.38	ALOGPS
logP	2.64	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	375.99 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	202.81 m³·mol⁻¹	ChemAxon
Polarizability	85.56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C40H38N4O17

IUPAC name

2-hydroxy-3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

InChI Identifier

InChI=1S/C40H38N4O17/c45-32(40(60)61)7-19-23(11-39(58)59)31-15-30-21(9-37(54)55)17(2-5-34(48)49)25(42-30)12-24-16(1-4-33(46)47)20(8-36(52)53)28(41-24)13-26-18(3-6-35(50)51)22(10-38(56)57)29(43-26)14-27(19)44-31/h12-15,32,41,44-45H,1-11H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-

InChI Key

JMSQGKJFJCWMLX-PUBUSIHGSA-N

Isomeric SMILES

OC(CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CC(O)=O)=C5CCC(O)=O)C(CC(O)=O)=C4CCC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CC(O)=O)C(O)=O

Average Molecular Weight

846.7463

Monoisotopic Molecular Weight

846.22319581

Classification

Description

Belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Porphyrins

Direct Parent

Porphyrins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Endogenous

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

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03gi-0000000890-19e725674739f16936f4	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-0000000930-9eeceac7ecc2a669d3d7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-0000000900-28906a6d451e86c8dc74	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-003r-0000000890-9e649c9893648991ba6d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000000920-21cf7481d1f87631c108	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-1000000900-dbea9c44e05025e61ec5	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-003r-0000000940-5b59220a43800aca4fbc	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0536-0000000900-5171584a7be66e3c7347	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-1000000900-b17804d6a2899f589282	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000900-af4b86f3159ae74cb625	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000000900-5a4c53fcbfe4d48ef27f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000000900-b411a6a2c224d108b8da	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB03329

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

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Hydroxyacetic acid uroporphyrin III (FDB023142)

Structure for FDB023142 (Hydroxyacetic acid uroporphyrin III)