5C-aglycone
PubChem CID
3082405
Structure
Molecular Formula
Synonyms
- 5C-aglycone
- 34927-45-2
- 2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
- CHEBI:89486
- 2-methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoic acid
Molecular Weight
272.29 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-09
- Modify:2025-01-18
Description
5C-aglycone is a member of 1,4-naphthoquinones.
Chemical Structure Depiction
2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
ALLYVKRLOHDVKI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=C(C(=O)C2=CC=CC=C2C1=O)CCC(C)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C16H16O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 2-methyl-3-(3'-carboxy-3'-methylpropyl)-1,4-naphthoquinone
- phylloquinone aglycone II
- vitamin K1 aglycone II
- 5C-aglycone
- 34927-45-2
- 2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
- CHEBI:89486
- 2-methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoic acid
- 2-Methyl-3-(3'-carboxybutyl)-1,4-naphthoquinone
- 2-Methyl-3-(3'-carboxy-3'-methylpropyl)-1,4-naphthoquinone
- Vitamin K1 aglycone II
- Phylloquinone aglycone II
- starbld0007661
- CHEMBL3402209
- SCHEMBL19875577
- DTXSID30865740
- NS00120128
- 2-Methyl-3-(3-carboxybutyl)-1,4-naphthoquinone
- Q27161680
- 1,4-dihydro-a,3-dimethyl-1,4-dioxo-2-Naphthalenebutanoate
- 1,4-dihydro-a,3-dimethyl-1,4-dioxo-2-Naphthalenebutanoic acid
- 2-methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone
- 2-Naphthalenebutanoic acid, 1,4-dihydro-alpha,3-dimethyl-1,4-dioxo-
- 2-Methyl-3-(3-carboxybutyl)-1,4-naphthoquinone; 1,?4-?Dihydro-?a,?3-?dimethyl-?1,?4-?dioxo-2-naphthalenebutanoic Acid;
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
272.29 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.5
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
272.10485899 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
272.10485899 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
71.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
475
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
1
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)
Solid
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
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Membrane
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ALLYVKRLOHDVKI-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/1,4-Dihydro-α,3-dimethyl-1,4-dioxo-2-naphthalenebutanoic acidhttps://commonchemistry.cas.org/detail?cas_rn=34927-45-2
- ChemIDplusVitamin K1 aglycone IIhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0034927452ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing5C-aglyconehttp://www.hmdb.ca/metabolites/HMDB0004810
- ChEBI
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- EPA DSSTox2-Methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoic acidhttps://comptox.epa.gov/dashboard/DTXSID30865740
- FooDBLICENSEFooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.https://foodb.ca/about5C-aglyconehttps://foodb.ca/compounds/FDB023421
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics Workbench
- Natural Product Activity and Species Source (NPASS)2-Methyl-4-(3-Methyl-1,4-Naphthoquinon-2-Yl)-Butyric Acidhttps://bidd.group/NPASS/compound.php?compoundID=NPC329282
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata5C-aglyconehttps://www.wikidata.org/wiki/Q27161680
- 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.htmlvitamin K1 aglycone IIhttps://www.ncbi.nlm.nih.gov/mesh/67030282
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 395390416https://pubchem.ncbi.nlm.nih.gov/substance/395390416
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