Structure Database (LMSD)

O O OH HO HO O OH O OH OH OH OH HO HO HO + O OH O O O O OH OH OH
Systematic Name
Cyanidin 3-(6''-caffeylsophoroside)-5-glucoside
Synonyms
LM ID
LMPK12010176
Formula
C42H47O24
Exact Mass
Calculate m/z
935.245735
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

String Representations

InChiKey (Click to copy)
OUIUOTNTXCBQGM-GXKMNUNHSA-O
InChi (Click to copy)
InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(66-41-37(58)34(55)31(52)27(13-44)64-41)35(56)32(53)28(65-42)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(O)C=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL7AACGL0067
PubChem CID
100930187

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 783.00
Topological Polar Surface Area 402.64
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 24
logP 2.51
Molar Refractivity 224.30

Admin

Created at
-
Updated at
9th Dec 2021