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Colabomycin A

PubChem CID
6444154
Structure
Colabomycin A_small.png
Colabomycin A_3D_Structure.png
Molecular Formula
Synonyms
  • Colabomycin A
  • 117778-57-1
  • (2E,4E,6E,8E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E,7E)-9-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-9-oxonona-1,3,5,7-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]deca-2,4,6,8-tetraenamide
  • 2,4,6,8-Decatetraenamide, N-(5-hydroxy-5-(9-((2-hydroxy-5-oxo-1-cyclopenten-1-yl)amino)-9-oxo-1,3,5,7-nonatetraenyl)-2-oxo-7-oxabicyclo(4.1.0)hept-3-en-3-yl)-, (1S-(1alpha,3(2E,4E,6Z,8E),5beta,5(1E,3E,5E,7E),6alpha))-
Molecular Weight
530.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-04-28
  • Modify:
    2025-01-25
Description
Colabomycin A has been reported in Streptomyces griseoflavus with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Colabomycin A.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2E,4E,6E,8E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E,7E)-9-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-9-oxonona-1,3,5,7-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]deca-2,4,6,8-tetraenamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C30H30N2O7/c1-2-3-4-5-6-9-12-15-24(35)31-21-20-30(38,29-28(39-29)27(21)37)19-14-11-8-7-10-13-16-25(36)32-26-22(33)17-18-23(26)34/h2-16,19-20,28-29,33,38H,17-18H2,1H3,(H,31,35)(H,32,36)/b3-2+,5-4+,9-6+,10-7+,11-8+,15-12+,16-13+,19-14+/t28-,29-,30+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

AVDIDFMWHMQFHM-ZNVBZEEFSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C/C=C/C=C/C=C/C=C/C(=O)NC1=C[C@]([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C30H30N2O7
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

117778-57-1

2.3.2 Metabolomics Workbench ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

colabomycin A

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
530.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
530.20530130 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
530.20530130 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
145 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1300
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
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
8
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 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Chemical Co-Occurrences in Literature

6.4 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

7.3 Chemical-Disease Co-Occurrences in Patents

7.4 Chemical-Gene Co-Occurrences in Patents

8 Taxonomy

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

9 Classification

9.1 MeSH Tree

9.2 ChemIDplus

9.3 LOTUS Tree

9.4 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS