Structure Database (LMSD)

OH HO O OH HO HO O O OH OH HO OH O HO HO HO HO + O OH O O O O
Systematic Name
Cyanidin 3-(4'''-caffeylrutinoside)-5-glucoside
Synonyms
LM ID
LMPK12010189
Formula
C42H47O23
Exact Mass
Calculate m/z
919.25082
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)
ZKKZXJHFKFTOPC-IWIRBNKGSA-O
InChi (Click to copy)
InChI=1S/C42H46O23/c1-15-38(65-29(49)7-3-16-2-5-20(45)22(47)8-16)34(54)37(57)40(59-15)58-14-28-31(51)33(53)36(56)42(64-28)62-26-12-19-24(60-39(26)17-4-6-21(46)23(48)9-17)10-18(44)11-25(19)61-41-35(55)32(52)30(50)27(13-43)63-41/h2-12,15,27-28,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/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](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C/C5C=C(O)C(O)=CC=5)=O)[C@H](C)O4)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
FL7AACGL0080
PubChem CID
44256794

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 774.21
Topological Polar Surface Area 382.41
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 23
logP 3.25
Molar Refractivity 222.40

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Created at
-
Updated at
25th Sep 2021