Hatomarubigin A
PubChem CID
132248
Structure
Molecular Formula
Synonyms
- Hatomarubigin A
- 139562-86-0
- (3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
- DTXSID00161105
- Benz(a)anthracene-1,7,12(2H)-trione, 3,4-dihydro-6-hydroxy-8-methoxy-3-methyl-, (S)-
Molecular Weight
336.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-18
Description
Hatomarubigin A is an angucycline.
Hatomarubigin A has been reported in Streptomyces anthocyanicus and Streptomyces lividans with data available.
Chemical Structure Depiction
(3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C20H16O5/c1-9-6-10-8-13(22)17-18(15(10)12(21)7-9)19(23)11-4-3-5-14(25-2)16(11)20(17)24/h3-5,8-9,22H,6-7H2,1-2H3/t9-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
INDHOTAYTXVPSZ-VIFPVBQESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)OC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C20H16O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
139562-86-0
hatomarubigin A
- Hatomarubigin A
- 139562-86-0
- (3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
- DTXSID00161105
- Benz(a)anthracene-1,7,12(2H)-trione, 3,4-dihydro-6-hydroxy-8-methoxy-3-methyl-, (S)-
- (3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-benzo(a)anthracene-1,7,12-trione
- DTXCID5083596
- CHEBI:220178
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
336.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
336.09977361 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
336.09977361 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
80.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
599
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
1
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
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBIHatomarubigin Ahttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:220178
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Hatomarubigin Ahttps://www.wikidata.org/wiki/Q83029472LOTUS Treehttps://lotus.naturalproducts.net/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxHatomarubigin Ahttps://comptox.epa.gov/dashboard/DTXSID00161105CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsHatomarubigin Ahttps://www.npatlas.org/explore/compounds/NPA020430The Natural Products Atlas Classificationhttps://www.npatlas.org/
- Metabolomics Workbench
- WikidataHatomarubigin Ahttps://www.wikidata.org/wiki/Q83029472
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlhatomarubigin Ahttps://www.ncbi.nlm.nih.gov/mesh/67072147
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS