ContaminantDB: Phytosulfokine a

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:04:11 UTC

Update Date

2016-11-09 01:17:43 UTC

Accession Number

CHEM023450

Identification

Common Name

Phytosulfokine a

Class

Small Molecule

Description

Phytosulfokine a is found in green vegetables. Phytosulfokine a is a constituent of asparagus spears (Asparagus officinalis)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phytosulphokine a	Generator
2-({2-[(2-{[2-({2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene)amino]-1,3-dihydroxybutylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoate	HMDB
2-({2-[(2-{[2-({2-amino-1-hydroxy-3-[4-(sulphooxy)phenyl]propylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-[4-(sulphooxy)phenyl]propylidene)amino]-1,3-dihydroxybutylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoate	HMDB
2-({2-[(2-{[2-({2-amino-1-hydroxy-3-[4-(sulphooxy)phenyl]propylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-[4-(sulphooxy)phenyl]propylidene)amino]-1,3-dihydroxybutylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoic acid	HMDB

Chemical Formula

C₃₃H₄₆N₆O₁₆S₂

Average Molecular Mass

846.879 g/mol

Monoisotopic Mass

846.241 g/mol

CAS Registry Number

179667-62-0

IUPAC Name

2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1,3-dihydroxybutylidene}amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

SMILES

CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(\O)=N\C(CCC(O)=N)C(O)=O

InChI Identifier

InChI=1S/C33H46N6O16S2/c1-4-17(2)27(38-29(42)23(34)15-19-5-9-21(10-6-19)54-56(48,49)50)31(44)37-25(16-20-7-11-22(12-8-20)55-57(51,52)53)30(43)39-28(18(3)40)32(45)36-24(33(46)47)13-14-26(35)41/h5-12,17-18,23-25,27-28,40H,4,13-16,34H2,1-3H3,(H2,35,41)(H,36,45)(H,37,44)(H,38,42)(H,39,43)(H,46,47)(H,48,49,50)(H,51,52,53)

InChI Key

BSUVNQLYZGXYQY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Phenylsulfate
Alpha-amino acid or derivatives
Amphetamine or derivatives
Arylsulfate
Phenoxy compound
Aralkylamine
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Amino acid or derivatives
Secondary alcohol
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-0.044	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	385.19 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	208.07 m³·mol⁻¹	ChemAxon
Polarizability	81.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ta-0341110190-dc6e510675d05017df9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2982210320-61d3102a426cf383c0e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-4693100000-97457a6f2c2dcfbd5315	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-0011003390-303200ea3e3032f7d037	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-1011011930-0887af9703a406a5f979	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9517322100-b218a880baa948d33bd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0145001290-8c3e70e10f493c01311f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00pi-7595122150-6b037b9686d0ebb2f6cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ks-2942000310-2bf46e012ec7afbe4bfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-0320113090-4792434871611e3a682a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-6922107000-8ef98974ce5fcbac0c95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9660010000-2ccadf919233820cd9f8	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0029809

FooDB ID

FDB001020

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057158

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35013085

ChEBI ID

Not Available

PubChem Compound ID

72795529

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Phytosulfokine a (CHEM023450)

Structure for CHEM023450: Phytosulfokine a