Structure Database (LMSD)

Common Name
Aurantinidin
Systematic Name
6-Hydroxypelargonidin
Synonyms
LM ID
LMPK12010424
Formula
C15H11O6
Exact Mass
Calculate m/z
287.055565
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/
Balsaminaceae (#25692)
Magnoliopsida (#3398)
The structure of aurantinidin,
Phytochemistry, 1968

String Representations

InChiKey (Click to copy)
VGONRPRFJVEJKB-UHFFFAOYSA-O
InChi (Click to copy)
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p+1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O)=CC=2C(O)=C1O

Other Databases

Wikipedia
Aurantinidin
KEGG ID
C08575
HMDB ID
HMDB0140805
CHEBI ID
2923
METABOLOMICS ID
FL7AEANS0001
PubChem CID
441648

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 231.22
Topological Polar Surface Area 112.45
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 2.91
Molar Refractivity 74.38

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Created at
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Updated at
1st Dec 2024