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Scaposin

PubChem CID
633124
Structure
Scaposin_small.png
Scaposin_3D_Structure.png
Molecular Formula
Synonyms
  • Scaposin
  • 18398-74-8
  • 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxychromen-4-one
  • 5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one
  • Flavone, 3',5,7-trihydroxy-4',5',6,8-tetramethoxy-
Molecular Weight
390.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-28
  • Modify:
    2025-02-01
Description
Scaposin is a member of flavonoids and an ether.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Scaposin.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxychromen-4-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

NYKXAPFHNLNAIJ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

COC1=CC(=CC(=C1OC)O)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H18O9
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 ChEBI ID

2.3.3 DSSTox Substance ID

2.3.4 Lipid Maps ID (LM_ID)

2.3.5 Metabolomics Workbench ID

2.3.6 Nikkaji Number

2.3.7 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
390.3 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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
390.09508215 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
390.09508215 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
124 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
594
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)

3.2 Chemical Classes

3.2.1 Lipids

Polyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
44061
Library
Main library
Total Peaks
363
m/z Top Peak
375
m/z 2nd Highest
390
m/z 3rd Highest
345
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
EP-8869-0-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.1.2 LC-MS

1 of 9
View All
Accession ID
Authors
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
Instrument
Bruker impact HD
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
10 eV
Column Name
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
Retention Time
722.4 sec
Precursor m/z
389.0875
Precursor Adduct
[M-H]-
Top 5 Peaks

389.0875 999

390.091 117

374.0638 30

391.0927 18

375.0681 5

Thumbnail
Thumbnail
License
CC BY-NC-SA
2 of 9
View All
Accession ID
Authors
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
Instrument
Bruker impact HD
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
50 eV
Column Name
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
Retention Time
722.4 sec
Precursor m/z
389.1
Precursor Adduct
[M-H]-
Top 5 Peaks

229.0132 999

300.9982 743

245.0086 723

328.993 635

217.0134 579

Thumbnail
Thumbnail
License
CC BY-NC-SA

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Taxonomy

10 Classification

10.1 ChEBI Ontology

10.2 LIPID MAPS Classification

10.3 EPA DSSTox Classification

10.4 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The 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/
    5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one
    https://commonchemistry.cas.org/detail?cas_rn=18398-74-8
  2. EPA DSSTox
    5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one
    https://comptox.epa.gov/dashboard/DTXSID601129558
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. ChEBI
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. KNApSAcK Species-Metabolite Database
  6. LIPID MAPS
    Lipid Classification
    https://www.lipidmaps.org/
  7. MassBank Europe
  8. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  9. Metabolomics Workbench
  10. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-
    http://www.nist.gov/srd/nist1a.cfm
  11. SpectraBase
    4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethoxy-
    https://spectrabase.com/spectrum/B3wVP81fEPo
  12. Springer Nature
  13. Wikidata
  14. PubChem
  15. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  16. PATENTSCOPE (WIPO)
CONTENTS