Structure Database (LMSD)

Common Name
Peonidin 3-rutinoside
Systematic Name
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(6-O-α-L-rhamnopyranosyl-β-D-glucopyranosyloxy)-1-benzopyrylium
Synonyms
LM ID
LMPK12010237
Formula
C28H33O15
Exact Mass
Calculate m/z
609.18195
Status
Active
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/
Prunus avium (#42229)
Magnoliopsida (#3398)
Anthocyanin Pigments in Bing Cherries,
J Food Sci, 1964

String Representations

InChiKey (Click to copy)
ONQVTPMFYSRRLL-HUJUZFAXSA-O
InChi (Click to copy)
InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AADGL0006
PubChem CID
90470732

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 510.51
Topological Polar Surface Area 243.66
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.69
Molar Refractivity 148.83

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Created at
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Updated at
2nd Dec 2024