Showing Compound Ustiloxin C (FDB020927)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:21 UTC

Update date

2019-11-26 03:19:38 UTC

Primary ID

FDB020927

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ustiloxin C

Description

Ustiloxin C belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Ustiloxin C has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make ustiloxin C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ustiloxin C.

CAS Number

158274-98-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-({[3-ethyl-6,9,11,15-tetrahydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-4-yl](hydroxy)methylidene}amino)acetate	HMDB
2-({[3-ethyl-6,9,11,15-tetrahydroxy-13-(2-hydroxyethanesulphinyl)-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-4-yl](hydroxy)methylidene}amino)acetate	HMDB
2-({[3-ethyl-6,9,11,15-tetrahydroxy-13-(2-hydroxyethanesulphinyl)-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-4-yl](hydroxy)methylidene}amino)acetic acid	HMDB
Ustiloxin C	MeSH

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.3 g/L	ALOGPS
logP	-1	ALOGPS
logP	-5.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	7.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.62 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.54 m³·mol⁻¹	ChemAxon
Polarizability	54.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C23H34N4O10S

IUPAC name

2-{[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid

InChI Identifier

InChI=1S/C23H34N4O10S/c1-5-23(3)19(22(35)25-10-16(30)31)27-20(33)11(2)26-21(34)17(24-4)18(32)12-8-14(37-23)13(29)9-15(12)38(36)7-6-28/h8-9,11,17-19,24,28-29,32H,5-7,10H2,1-4H3,(H,25,35)(H,26,34)(H,27,33)(H,30,31)

InChI Key

GLUWKRSBTMPQNR-UHFFFAOYSA-N

Isomeric SMILES

CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CCO

Average Molecular Weight

558.602

Monoisotopic Molecular Weight

558.199564018

Classification

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alkyl aryl ether
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Amino acid or derivatives
Amino acid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Sulfoxide
Carboxylic acid
Oxacycle
Secondary aliphatic amine
Ether
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Sulfinyl compound
Secondary amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Amine
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Poaceae

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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	C 49.45%; H 6.13%; N 10.03%; O 28.64%; S 5.74%	DFC
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	Ustiloxin C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100380000-d3724b48e76a1dac157c	Spectrum
Predicted GC-MS	Ustiloxin C, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00r6-9100064000-99b5dea4ecd96350b96d	Spectrum
Predicted GC-MS	Ustiloxin C, "Ustiloxin C,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ustiloxin C, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-3000190000-138679701136f259040b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pdi-9300320000-8efe89767a81ac7be1db	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6s-9000300000-baa35e085eae6de48945	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-1000290000-514c33d202d9c512ea23	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-022i-6000790000-44fbf4e57c5f8e75d37d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01vo-9000400000-095650feec35c21c2a7a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-4000940000-c5949d51b6222811e497	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-7103910000-132e45923c7c7b384ca1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9001000000-457e6ae631c7d17e71b9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000790000-76f3b5b62d144a9b0807	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067l-0000930000-cc626907571ddda51800	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-6009400000-eac1438cbf7950d4d90d	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

138879

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

157841

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41053

CRC / DFC (Dictionary of Food Compounds) ID

NGR46-Z:NGR46-Z

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00016648

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

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 Ustiloxin C (FDB020927)

Structure for FDB020927 (Ustiloxin C)