2,2'-Diketospirilloxanthin
PubChem CID
5366509
Structure
Molecular Formula
Synonyms
- 2,2'-Diketospirilloxanthin
- 2,2'-dioxospirilloxanthin
- Diketospirilloxanthin
- Diketospirilloxanthin/ 2,2'-Diketospirilloxanthin
- (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-3,30-dione
Molecular Weight
624.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-18
Description
2,2'-dioxospirilloxanthin is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2,2'-dione in which both hydroxyl hydrogens are substituted by methyl groups. It is a carotenoid ether and a carotenone.
2,2'-Diketospirilloxanthin has been reported in Erythrobacter with data available.
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-3,30-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
MNKGOUOMGDXWPK-YDDLGYPNSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(=O)C(OC)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C(=O)C(OC)(C)C)\C)\C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C42H56O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 2,2'-Diketospirilloxanthin
- 2,2'-dioxospirilloxanthin
- Diketospirilloxanthin
- Diketospirilloxanthin/ 2,2'-Diketospirilloxanthin
- (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-3,30-dione
- Rhodoviolascin-2,2'-Dione
- .psi.,.psi.-Carotene, 3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-1,1'-dimethoxy-2,2'-dioxo-
- SCHEMBL2834798
- CHEBI:64793
- MNKGOUOMGDXWPK-YDDLGYPNSA-N
- 2,2'-Diketospirilloxanthin, trans-
- LMPR01070154
- PE-518
- Lycopene, 3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-1,1'-dimethoxy-2,2'-dioxo-, all-trans-
- P 518
- Q27133432
- .psi.,.psi.-Carotene-2,2'(1H,1'H)-dione, 3,3',4,4'-tetradehydro-1,1'-dimethoxy-
- (3E,3'E)-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2,2'-dione
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
624.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
12.3
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
624.41786026 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
624.41786026 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
52.6 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
1310
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
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
13
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)
Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C40 isoprenoids (tetraterpenes) [PR0107]
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
- ChEBI2,2'-dioxospirilloxanthinhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64793
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/2,2'-Diketospirilloxanthinhttps://www.wikidata.org/wiki/Q27133432LOTUS Treehttps://lotus.naturalproducts.net/
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- KNApSAcK Species-Metabolite Database2,2'-Diketospirilloxanthinhttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00023064
- LIPID MAPSDiketospirilloxanthinhttps://lipidmaps.org/databases/lmsd/LMPR01070154Lipid Classificationhttps://www.lipidmaps.org/
- Metabolomics WorkbenchDiketospirilloxanthin/ 2,2'-Diketospirilloxanthinhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28912
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law.psi.,.psi.-Carotene, 3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-1,1'-dimethoxy-2,2'-dioxo-http://www.nist.gov/srd/nist1a.cfm
- SpectraBase.psi.,.psi.-Carotene, 3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-1,1'-dimethoxy-2,2'-dioxo-https://spectrabase.com/spectrum/Be0KTEb8XIp
- Rhea - Annotated Reactions DatabaseLICENSERhea has chosen to apply the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/). This means that you are free to copy, distribute, display and make commercial use of the database in all legislations, provided you credit (cite) Rhea.https://www.rhea-db.org/help/license-disclaimer
- Wikidata2,2'-dioxospirilloxanthinhttps://www.wikidata.org/wiki/Q27133432
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS