Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6-malonylglucoside)-7-(6-caffeoylglucoside)-3'-glucoside
Synonyms
LM ID
LMPK12010224
Formula
C45H49O27
Exact Mass
Calculate m/z
1021.24613
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/

String Representations

InChiKey (Click to copy)
JGXXTVGRCOEWPD-XSBPAZFHSA-O
InChi (Click to copy)
InChI=1S/C45H48O27/c46-13-27-33(55)36(58)40(62)44(70-27)68-25-8-17(3-5-21(25)48)42-26(69-45-41(63)38(60)35(57)29(72-45)15-65-32(54)12-30(51)52)11-19-22(49)9-18(10-24(19)67-42)66-43-39(61)37(59)34(56)28(71-43)14-64-31(53)6-2-16-1-4-20(47)23(50)7-16/h1-11,27-29,33-41,43-46,55-63H,12-15H2,(H4-,47,48,49,50,51,52,53)/p+1/t27-,28-,29-,33-,34-,35-,36+,37+,38+,39-,40-,41-,43-,44-,45-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=C(O)C=3)=O)O2)=CC2[O+]=C(C3C=CC(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0115
PubChem CID
44256829

Calculated Physicochemical Properties

Heavy Atoms 72
Rings 7
Aromatic Rings 4
Rotatable Bonds 18
Van der Waals Molecular Volume 855.99
Topological Polar Surface Area 446.01
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 27
logP 2.18
Molar Refractivity 240.53

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Created at
-
Updated at
20th Dec 2021