Structure Database (LMSD)

HO O HO OH OH OH O O HO OH O O HO HO + O OH OH O O O OH OH
Systematic Name
Cyanidin 3-[6-(6-p-coumarylglucosyl)-2-xylosylgalactoside]
Synonyms
LM ID
LMPK12010103
Formula
C41H45O22
Exact Mass
Calculate m/z
889.240255
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)
AVYXHYMPVRRQIG-AHMSEWCKSA-O
InChi (Click to copy)
InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/p+1/t24-,27-,28-,30+,31-,32+,33+,34+,35-,36-,38-,39-,40+,41-/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)CO4)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=CC=5)=O)O4)O3)=CC=2C(O)=C1

References

Taxonomy Information

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

Other Databases

CHEBI ID
71499
METABOLOMICS ID
FL7AACGA0009
PubChem CID
70698351

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 748.12
Topological Polar Surface Area 362.18
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 3.50
Molar Refractivity 216.02

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Created at
-
Updated at
28th Sep 2021