ContaminantDB: Phytosulfokine b

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:04:13 UTC

Update Date

2016-11-09 01:17:43 UTC

Accession Number

CHEM023451

Identification

Common Name

Phytosulfokine b

Class

Small Molecule

Description

Phytosulfokine b is found in green vegetables. Phytosulfokine b 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 b	Generator
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]-3-hydroxybutanoate	HMDB
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]-3-hydroxybutanoate	HMDB
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]-3-hydroxybutanoic acid	HMDB

Chemical Formula

C₂₈H₃₈N₄O₁₄S₂

Average Molecular Mass

718.750 g/mol

Monoisotopic Mass

718.183 g/mol

CAS Registry Number

179667-63-1

IUPAC Name

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]-3-hydroxybutanoic acid

Traditional Name

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]-3-hydroxybutanoic acid

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)=O

InChI Identifier

InChI=1S/C28H38N4O14S2/c1-4-15(2)23(31-25(34)21(29)13-17-5-9-19(10-6-17)45-47(39,40)41)27(36)30-22(26(35)32-24(16(3)33)28(37)38)14-18-7-11-20(12-8-18)46-48(42,43)44/h5-12,15-16,21-24,33H,4,13-14,29H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H,39,40,41)(H,42,43,44)

InChI Key

GOHLMBHZKWPJQG-UHFFFAOYSA-N

Chemical Taxonomy

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
Phenylalanine or derivatives
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Phenylsulfate
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Arylsulfate
Amphetamine or derivatives
Phenoxy compound
Beta-hydroxy acid
Aralkylamine
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Alcohol
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	0.062 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	0.014	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	308.52 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	166.7 m³·mol⁻¹	ChemAxon
Polarizability	69.04 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00g1-9546068100-bae286e654ed102de23a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-0435215900-efc4a6d999c9b4bcf372	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-2956213000-f6a17590addec3c7326c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-4984000000-1e3ed685366437f8e3d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06dj-0001009300-08bb8e5ac14ad459ef79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0673-0102129000-ab1cfb7c772c49baf3f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02l3-6649102000-46465836c7f71f64513a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-0054003900-53576b97281345324eba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1195022000-5b1e6f76e74c9d6bf2f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-1941110000-dd7a8cf70363eb47cb9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kb-0023309300-5fb8cff9b593459b1c0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f96-0196014000-d686964e83eb4172727f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06xx-2291040000-b2b947915fe5c7c61284	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
1D NMR	13C 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

HMDB0029810

FooDB ID

FDB001021

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057159

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

28583438

ChEBI ID

Not Available

PubChem Compound ID

78062001

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 b (CHEM023451)

Structure for CHEM023451: Phytosulfokine b