3'-Hydroxypsilotin
PubChem CID
14539908
Structure
Molecular Formula
Synonyms
3'-Hydroxypsilotin
Molecular Weight
368.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-02-09
- Modify:2025-01-18
Description
3'-Hydroxypsilotin has been reported in Psilotum nudum with data available.
Chemical Structure Depiction
Conformer generation is disallowed since too many undefined stereo centers
2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydropyran-6-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C17H20O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-5-4-8(6-9(11)19)10-2-1-3-13(20)24-10/h1,3-6,10,12,14-19,21-23H,2,7H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
ANUPXNGYFANTHY-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1C=CC(=O)OC1C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H20O9
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
368.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
368.11073221 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
368.11073221 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
146 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
524
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
6
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 2010.01.29)
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+Na]+
Precursor m/z
391.0999
Instrument
Agilent 6530 Q-TOF
Ionization
Electrospray Ionization (ESI)
Ionization Mode
positive
Top 5 Peaks
123.0445 100
227.0011 52.03
189.0523 43.91
98.9751 38.51
199.006 37.66
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+Na]+
Precursor m/z
391.0999
Instrument
Agilent 6530 Q-TOF
Ionization
Electrospray Ionization (ESI)
Ionization Mode
positive
Top 5 Peaks
391.0985 100
123.0432 71.30
401.1778 52.66
207.0642 47.49
189.0538 43.71
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
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/3'-Hydroxypsilotinhttps://www.wikidata.org/wiki/Q104915426LOTUS Treehttps://lotus.naturalproducts.net/
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- Wikidata3'-Hydroxypsilotinhttps://www.wikidata.org/wiki/Q104915426
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS