Structure Database (LMSD)

Common Name
Peonidin 3-(6''-p-coumarylglucoside)
Systematic Name
2-(4-Hydroxy-3-methoxyphenyl)-3-[[ 6-O-[3-(4-hydroxyphenyl)acryloyl]-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-1-benzopyrylium
Synonyms
LM ID
LMPK12010244
Formula
C31H29O13
Exact Mass
Calculate m/z
609.16082
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/
Rosa (#3764)
Magnoliopsida (#3398)
Anthocyanins in flowers of genus Rosa, sections Cinnamomeae (=Rosa), Chinenses, Gallicanae and some modern garden roses,
Biochem Syst Ecol, 2000

String Representations

InChiKey (Click to copy)
MFHMTMFSFNMTFQ-GVFKUQRYSA-O
InChi (Click to copy)
InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27-,28+,29-,31-/m1/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](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O)=C1

Other Databases

CHEBI ID
75707
METABOLOMICS ID
FL7AADGL0013
PubChem CID
72193654

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 520.73
Topological Polar Surface Area 208.97
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 4.37
Molar Refractivity 156.06

Admin

Created at
-
Updated at
2nd Dec 2024