Structure Database (LMSD)

Systematic Name
Peonidin 3-[6-(3-glucosylcaffeyl)glucoside]
Synonyms
LM ID
LMPK12010246
Formula
C37H39O19
Exact Mass
Calculate m/z
787.208561
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/
Ipomoea nil (#35883)
Magnoliopsida (#3398)
Acylated peonidin glycosides in the slate flowers of Pharbitis nil,
Phytochemistry, 1996

String Representations

InChiKey (Click to copy)
JHIYKFHGLOTJLX-OTOOEMNYSA-O
InChi (Click to copy)
InChI=1S/C37H38O19/c1-50-23-9-16(4-6-19(23)40)35-25(12-18-21(42)10-17(39)11-22(18)52-35)54-37-34(49)32(47)30(45)27(56-37)14-51-28(43)7-3-15-2-5-20(41)24(8-15)53-36-33(48)31(46)29(44)26(13-38)55-36/h2-12,26-27,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,42,43)/p+1/t26-,27-,29-,30-,31+,32+,33-,34-,36-,37-/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@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=4)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AADGL0015
PubChem CID
44256851

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 664.91
Topological Polar Surface Area 310.42
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 3.27
Molar Refractivity 193.51

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Created at
-
Updated at
16th Dec 2024