Margaspidin
PubChem CID
15854
Structure
Molecular Formula
Synonyms
- Margaspidin
- Margaspindin
- Margaspidin BB
- 1867-82-9
- BRN 2067959
Molecular Weight
446.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2024-12-06
Description
Margaspidin has been reported in Pteris tripartita, Dryopteris marginata, and other organisms with data available.
Chemical Structure Depiction
1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl]butan-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C24H30O8/c1-6-8-15(25)17-20(28)11(3)19(27)13(22(17)30)10-14-23(31)18(16(26)9-7-2)21(29)12(4)24(14)32-5/h27-31H,6-10H2,1-5H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
QWRNQLIWXKNUNM-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O)C)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C24H30O8
Computed by PubChem 2.2 (PubChem release 2021.10.14)
1867-82-9
- Margaspidin
- Margaspindin
- Margaspidin BB
- 1867-82-9
- BRN 2067959
- Butyrophenone, 2',2''',4',6',6'''-pentahydroxy-4'''-methoxy-3',3'''-methylenebis(5'-methyl-
- 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl]butan-1-one
- DTXSID70171933
- 2',2''',4',6',6'''-Pentahydroxy-4'''-methoxy-3',3'''-methylenebis(5'-methylbutyrophenone)
- 1-[3-[[2,4-Dihydroxy-6-methoxy-5-methyl-3-(1-oxobutyl)phenyl]methyl]-2,4,6-trihydroxy-5-methylphenyl
- DTXCID7094424
- 1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]butan-1-one
- 1-[3-(3-Butyryl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-2,4,6-trihydroxy-5-methylphenyl]-1-butanone #
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
446.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
446.19406791 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
446.19406791 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
145Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
640
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
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)
NIST Number
116219
Library
Main library
Total Peaks
231
m/z Top Peak
224
m/z 2nd Highest
223
m/z 3rd Highest
237
Thumbnail
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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
- ChemIDplusButyrophenone, 2',2''',4',6',6'''-pentahydroxy-4'''-methoxy-3',3'''-methylenebis(5'-methyl-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0001867829ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxButyrophenone, 2',2''',4',6',6'''-pentahydroxy-4'''-methoxy-3',3'''-methylenebis(5'-methyl-https://comptox.epa.gov/dashboard/DTXSID70171933
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Margaspidinhttps://www.wikidata.org/wiki/Q83042073LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawButyrophenone, 2',2''',4',6',6'''-pentahydroxy-4'''-methoxy-3',3'''-methylenebis(5'-methyl-http://www.nist.gov/srd/nist1a.cfm
- SpectraBaseMARGASPIDIN-BBhttps://spectrabase.com/spectrum/2ruqnCNwd1JMargaspidin bbhttps://spectrabase.com/spectrum/EePYwteOZgI
- WikidataMargaspidinhttps://www.wikidata.org/wiki/Q83042073
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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