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Enniatin-B1

PubChem CID
177097
Structure
Enniatin-B1_small.png
Molecular Formula
Synonyms
  • Enniatin-B1
  • SCHEMBL20335497
  • AKOS032948931
  • BS-1523
Molecular Weight
653.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18
Description
Enniatin-B1 has been reported in Fusarium lateritium with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Enniatin-B1.png

1.2 3D Status

Conformer generation is disallowed since too many undefined stereo centers

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
cyclo[DL-OVal-DL-N(Me)Val-DL-OVal-DL-N(Me)Val-DL-OVal-DL-N(Me)xiIle]
HELM
PEPTIDE1{[*C(=O)C(C(C)C)O* |$_R2;;;;;;;;_R1$|].[*C(=O)C(C(C)C)N(*)C |$_R2;;;;;;;;_R1;$|].[*C(=O)C(C(C)C)O* |$_R2;;;;;;;;_R1$|].[*C(=O)C(C(C)C)N(*)C |$_R2;;;;;;;;_R1;$|].[*C(=O)C(C(C)C)O* |$_R2;;;;;;;;_R1$|].[*C(=O)C(C(C)CC)N(*)C |$_R2;;;;;;;;;_R1;$|]}$PEPTIDE1,PEPTIDE1,6:R2-1:R1$$$
IUPAC
cyclo[N-oxa-DL-valyl-N-methyl-DL-valyl-N-oxa-DL-valyl-N-methyl-DL-valyl-N-oxa-DL-valyl-N-methyl-DL-isoleucyl]

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

3-butan-2-yl-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

UQCSETXJXJTMKO-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C34H59N3O9
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
653.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
653.42513047 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
653.42513047 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
140 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
46
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1100
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
7
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Spectral Information

5.1 1D NMR Spectra

5.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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7 Chemical Vendors

8 Literature

8.1 Consolidated References

8.2 Chemical Co-Occurrences in Literature

8.3 Chemical-Disease Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

10 Biological Test Results

10.1 BioAssay Results

11 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

12 Classification

12.1 LOTUS Tree

12.2 MolGenie Organic Chemistry Ontology

13 Information Sources

CONTENTS