ContaminantDB: Thiopeptin Ba

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:45:33 UTC

Update Date

2016-11-09 01:17:54 UTC

Accession Number

CHEM024519

Identification

Common Name

Thiopeptin Ba

Class

Small Molecule

Description

Thiopeptin Ba is used as a feed additive

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tatemycin	HMDB
Thiofeed	HMDB
Thiopeptin b	HMDB
2-({2-[({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-6,9,16,38,41,44,47,59-octahydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-28-oxo-37-(propan-2-yl)-23-sulfanyl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29,31,33,38,41,44,47,54,57,60-nonadecaen-51-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)prop-2-enoate	HMDB
2-({2-[({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-6,9,16,38,41,44,47,59-octahydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-28-oxo-37-(propan-2-yl)-23-sulphanyl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29,31,33,38,41,44,47,54,57,60-nonadecaen-51-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)prop-2-enoate	HMDB
2-({2-[({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-6,9,16,38,41,44,47,59-octahydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-28-oxo-37-(propan-2-yl)-23-sulphanyl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29,31,33,38,41,44,47,54,57,60-nonadecaen-51-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)prop-2-enoic acid	HMDB

Chemical Formula

C₇₁H₈₄N₁₈O₁₈S₆

Average Molecular Mass

1669.926 g/mol

Monoisotopic Mass

1668.454 g/mol

CAS Registry Number

70606-90-5

IUPAC Name

2-[2-({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-37-(propan-2-yl)-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,54,57,60-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid

Traditional Name

2-[2-({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-37-isopropyl-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,54,57,60-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid

SMILES

C\C=C1/NC(=O)C(NC(=O)C2=CSC(=N2)C23CCC(NC2C2=CSC(=N2)C(NC(=S)C2=CSC(=N2)C(NC(=O)C2CSC1=N2)C(C)(O)C(C)O)C(C)OC(=O)C1=NC2=C(C=CC(NC(C(C)C)C(=O)NC(C)C(=O)NC(=C)C(=O)NC(C)C(=O)N3)C2O)C(=C1)C(C)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)C(C)O

InChI Identifier

InChI=1S/C71H84N18O18S6/c1-14-37-63-82-43(22-109-63)59(100)88-52(70(13,106)34(12)92)66-84-45(24-112-66)62(108)87-48-33(11)107-68(105)40-19-36(31(9)90)35-15-16-38(50(93)49(35)78-40)77-46(25(2)3)60(101)75-28(6)54(95)72-26(4)53(94)73-29(7)56(97)89-71(69-85-44(23-113-69)58(99)86-47(32(10)91)61(102)80-37)18-17-39(79-51(71)41-20-111-65(48)81-41)64-83-42(21-110-64)57(98)74-27(5)55(96)76-30(8)67(103)104/h14-16,19-21,23-25,28-29,31-34,38-39,43,46-48,50-52,77,79,90-93,106H,4-5,8,17-18,22H2,1-3,6-7,9-13H3,(H,72,95)(H,73,94)(H,74,98)(H,75,101)(H,76,96)(H,80,102)(H,86,99)(H,87,108)(H,88,100)(H,89,97)(H,103,104)/b37-14-

InChI Key

XLCGNZQPUQXSOY-ASKSIGGCSA-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
Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyridine carboxylic acid
2-heteroaryl carboxamide
Thiazolecarboxamide
Thiazolecarboxylic acid or derivatives
2,4-disubstituted 1,3-thiazole
Aralkylamine
Piperidine
Pyridine
Dicarboxylic acid or derivatives
Imidothiolactone
Thiolactam
Meta-thiazoline
Thiazole
Heteroaromatic compound
Azole
Tertiary alcohol
Lactone
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Lactam
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Oxacycle
Azacycle
Carboxylic acid
Organoheterocyclic compound
Secondary aliphatic amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Amine
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxide
Aromatic alcohol
Thiocarbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0077 g/L	ALOGPS
logP	2.08	ALOGPS
logP	-3.2	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.61	ChemAxon
pKa (Strongest Basic)	7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	539.55 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	416.29 m³·mol⁻¹	ChemAxon
Polarizability	168.13 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-0000129000-f841475ee7ad4edbeafd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ku-7100985000-5f60c4e1e109692e8f72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9302661000-cd94b49bf318f32f0da0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-0000009000-3e313632d24753aefa39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-2000098000-14c719c7206ad225a739	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9200002000-8ca8d6f66d7660907736	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000009000-6f9a6b8f3bbecccf3624	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-1000039000-7818831f23c679b8eef2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-1001279000-597f4a5d1b2acb54b1ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gx0-0000098000-1545de143525f13c45d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-0000092000-82c9f0cd629f6c06bf3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ko-5000319000-d06dd49530d9bacda501	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

HMDB0030517

FooDB ID

FDB002389

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35013219

ChEBI ID

Not Available

PubChem Compound ID

16143525

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.

Thiopeptin Ba (CHEM024519)

Structure for CHEM024519: Thiopeptin Ba