6,18,19-Trihydroxytrachyloban-2-one
PubChem CID
23983652
Structure
Molecular Formula
Synonyms
- Compound NP-000038
- MEGxp0_000018
- ACon0_000578
- ACon1_000056
- CHEBI:172335
Molecular Weight
334.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2008-02-20
- Modify:2025-01-18
Description
6,18,19-Trihydroxytrachyloban-2-one is a kaurane diterpenoid.
Chemical Structure Depiction
Conformer generation is disallowed since too many undefined stereo centers
3-hydroxy-5,5-bis(hydroxymethyl)-9,13-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-7-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C20H30O4/c1-17-4-11(23)5-20(9-21,10-22)16(17)14(24)7-19-6-13-12(3-15(17)19)18(13,2)8-19/h12-16,21-22,24H,3-10H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
WTOYNGQRGOLPNU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC12CC(=O)CC(C1C(CC34C2CC5C(C3)C5(C4)C)O)(CO)CO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C20H30O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- Compound NP-000038
- MEGxp0_000018
- ACon0_000578
- ACon1_000056
- CHEBI:172335
- AKOS040740190
- 6,18,19-Trihydroxytrachyloban-2-one
- NCGC00168836-01
- NCGC00168836-03
- NS00097354
- BRD-A24129657-001-01-0
- NCGC00168836-03_C20H30O4_6,18,19-Trihydroxytrachyloban-2-one
- 3-hydroxy-5,5-bis(hydroxymethyl)-9,13-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-7-one
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
334.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
334.21440943 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
334.21440943 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
77.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
613
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
8
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 2019.01.04)
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
335.222
Instrument
Maxis II HD Q-TOF Bruker
Ionization Mode
positive
Top 5 Peaks
299.200745 100
105.069603 85.42
317.210144 84.51
281.189758 62.13
143.084625 55.68
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+NH4]+
Precursor m/z
352.248
Instrument
Maxis II HD Q-TOF Bruker
Ionization Mode
positive
Top 5 Peaks
334.236572 100
306.245239 44.87
138.051666 27.41
352.245270 16.26
126.056320 14.52
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
- ChEBI6,18,19-Trihydroxytrachyloban-2-onehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:172335
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/licenseNCGC00168836-03_C20H30O4_6,18,19-Trihydroxytrachyloban-2-onehttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27WTOYNGQRGOLPNU-UHFFFAOYSA-N%27)
- Wikidata6,18,19-Trihydroxytrachyloban-2-onehttps://www.wikidata.org/wiki/Q126611838
- PubChem
- 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/
CONTENTS