Citrusin D
PubChem CID
10914828
Structure
Molecular Formula
Synonyms
- (E)-Isoconiferin
- 113349-27-2
- 3-Methoxy-4-hydroxycinnamyl beta-D-glucopyranoside
- Citrusin D
- (2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight
342.34 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2006-10-26
- Modify:2025-01-18
Description
(E)-Isoconiferin has been reported in Codonopsis cordifolioidea, Pinus sylvestris, and other organisms with data available.
Chemical Structure Depiction
(2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C16H22O8/c1-22-11-7-9(4-5-10(11)18)3-2-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
JOIDTHZGWZZGMU-FAOXUISGSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
COC1=C(C=CC(=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C16H22O8
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- (E)-Isoconiferin
- 113349-27-2
- 3-Methoxy-4-hydroxycinnamyl beta-D-glucopyranoside
- Citrusin D
- (2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- Citruin D
- MEGxp0_000296
- CHEMBL3581237
- ACon1_000058
- HY-N10395
- AKOS040736295
- NCGC00168834-01
- DA-60269
- CS-0527352
- E88917
- BRD-K30620592-001-01-6
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
342.34 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-0.3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
342.13146766 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
342.13146766 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
129 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
404
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
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
1
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)
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
343.1387329101562
Instrument
Thermo Q Exactive HF
Instrument Type
ESI-QFT
Ionization Mode
positive
Collision Energy
65HCD
Top 5 Peaks
137.059654 100
107.049433 48
122.036353 27.46
175.075308 19.90
160.051794 19.89
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
343.1387329101562
Instrument
Thermo Q Exactive HF
Instrument Type
ESI-QFT
Ionization Mode
positive
Collision Energy
45HCD
Top 5 Peaks
137.059669 100
107.049433 38.54
175.075281 34.31
240.231966 14.10
138.062967 9.36
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
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- 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/(E)-Isoconiferinhttps://www.wikidata.org/wiki/Q105132348LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- 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(2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triolhttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27JOIDTHZGWZZGMU-FAOXUISGSA-N%27)
- Metabolomics Workbench
- Wikidata(E)-Isoconiferinhttps://www.wikidata.org/wiki/Q105132348
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS