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Bananamide E

PubChem CID
146682670
Structure
Bananamide E_small.png
Molecular Formula
Synonyms
  • Bananamide E
  • 4-[[3-butan-2-yl-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
  • 3-((3-(butan-2-yl)-5,8,11,14,17-pentahydroxy-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl)-C-hydroxycarbonimidoyl)-3-((2-((1,3-dihydroxydodecylidene)amino)-1-hydroxy-4-methylpentylidene)amino)propanoate
  • 3-{[3-(butan-2-yl)-5,8,11,14,17-pentahydroxy-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]-C-hydroxycarbonimidoyl}-3-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-4-methylpentylidene}amino)propanoate
  • 4-((3-butan-2-yl-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl)amino)-3-((2-(3-hydroxydodecanoylamino)-4-methylpentanoyl)amino)-4-oxobutanoic acid
Molecular Weight
1067.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2020-08-12
  • Modify:
    2025-01-18
Description
Bananamide E is a cyclodepsipeptide.
Bananamide E has been reported in Pseudomonas with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Bananamide E.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[3-butan-2-yl-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C53H94N8O14/c1-13-15-16-17-18-19-20-21-35(63)26-42(64)54-36(22-29(3)4)46(67)57-40(27-43(65)66)50(71)61-45-34(12)75-53(74)44(33(11)14-2)60-49(70)39(25-32(9)10)56-51(72)41(28-62)59-48(69)37(23-30(5)6)55-47(68)38(24-31(7)8)58-52(45)73/h29-41,44-45,62-63H,13-28H2,1-12H3,(H,54,64)(H,55,68)(H,56,72)(H,57,67)(H,58,73)(H,59,69)(H,60,70)(H,61,71)(H,65,66)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

HQUPTJOAWSKGJC-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)CC(C)C)CO)CC(C)C)C(C)CC)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C53H94N8O14
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Metabolomics Workbench ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1067.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
28
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1066.68894970 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1066.68894970 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
337 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
75
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1860
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
11
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 2019.06.18)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

5.3 Chemical-Gene Co-Occurrences in Literature

6 Taxonomy

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

7 Classification

7.1 ChEBI Ontology

7.2 The Natural Products Atlas Classification

7.3 LOTUS Tree

7.4 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS