Structure Database (LMSD)

Systematic Name
Cyanidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside
Synonyms
LM ID
LMPK12010166
Formula
C42H47O24
Exact Mass
Calculate m/z
935.245735
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/

String Representations

InChiKey (Click to copy)
QJCCYVIQLKHDMG-ZGHDLNAXSA-O
InChi (Click to copy)
InChI=1S/C42H46O24/c43-12-26-30(50)33(53)36(56)40(64-26)61-23-10-17(45)9-22-18(23)11-25(39(60-22)16-3-5-19(46)21(48)8-16)63-42-38(58)35(55)32(52)28(66-42)14-59-29(49)6-2-15-1-4-20(47)24(7-15)62-41-37(57)34(54)31(51)27(13-44)65-41/h1-11,26-28,30-38,40-44,50-58H,12-14H2,(H3-,45,46,47,48,49)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38-,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](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C(O)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0057
PubChem CID
101695776

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 2.15
Molar Refractivity 224.40

Admin

Created at
-
Updated at
20th Dec 2021