Structure Database (LMSD)

Systematic Name
Peonidin 3-(6''-caffeylgucoside)
Synonyms
LM ID
LMPK12010245
Formula
C31H29O14
Exact Mass
Calculate m/z
625.155736
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/
Vitis vinifera (#29760)
Magnoliopsida (#3398)
HPLC/MS Application to Anthocyanins of Vitis vinifera L.,
J Agric Food Chem, 1995

String Representations

InChiKey (Click to copy)
HAJIFDLIYRCSKS-GVFKUQRYSA-O
InChi (Click to copy)
InChI=1S/C31H28O14/c1-41-23-9-15(4-6-19(23)34)30-24(12-17-20(35)10-16(32)11-22(17)43-30)44-31-29(40)28(39)27(38)25(45-31)13-42-26(37)7-3-14-2-5-18(33)21(36)8-14/h2-12,25,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/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)=C(O)C=4)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AADGL0014
PubChem CID
11388006

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 529.52
Topological Polar Surface Area 229.20
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 4.08
Molar Refractivity 157.73

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Created at
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Updated at
29th Dec 2024