Structure Database (LMSD)

Common Name
Hirsutidin
Systematic Name
3,4',5-Trihydroxy-3?,5?,7-trimethoxyflavylium
Synonyms
LM ID
LMPK12010421
Formula
C18H17O7
Exact Mass
Calculate m/z
345.09743
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Primula hirsuta (#184183)
Magnoliopsida (#3398)
Über Primelnfarbstoffe. Pflanzenfarbstoffe V,
Helv Chim Acta, 1927

String Representations

InChiKey (Click to copy)
JGPCLGHKWGCWNO-UHFFFAOYSA-O
InChi (Click to copy)
InChI=1S/C18H16O7/c1-22-10-6-12(19)11-8-13(20)18(25-14(11)7-10)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1
SMILES (Click to copy)
C1(OC)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O)=CC=2C(O)=C1

Other Databases

Wikipedia
Hirsutidin
KEGG ID
C08643
CHEBI ID
5728
METABOLOMICS ID
FL7ACINS0001
PubChem CID
441694

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 291.91
Topological Polar Surface Area 99.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.52
Molar Refractivity 90.71

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Created at
-
Updated at
29th Dec 2024