Structure Database (LMSD)

OH O O OH HO HO HO HO HO O O O OH OH O HO + O OH O OH OH OH O O O
Systematic Name
Cyanidin 3-(6''-sinapylsophoroside)-5-glucoside
Synonyms
LM ID
LMPK12010178
Formula
C44H51O25
Exact Mass
Calculate m/z
979.27195
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)
UZRSWPNTHVIECF-YHDFJKEDSA-O
InChi (Click to copy)
InChI=1S/C44H50O25/c1-60-24-7-16(8-25(61-2)31(24)51)3-6-30(50)62-15-29-34(54)37(57)41(69-43-39(59)36(56)33(53)28(14-46)67-43)44(68-29)65-26-12-19-22(63-40(26)17-4-5-20(48)21(49)9-17)10-18(47)11-23(19)64-42-38(58)35(55)32(52)27(13-45)66-42/h3-12,27-29,32-39,41-46,52-59H,13-15H2,1-2H3,(H3-,47,48,49,50,51)/p+1/t27-,28-,29-,32-,33-,34-,35+,36+,37+,38-,39-,41-,42-,43+,44-/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=C(OC)C(O)=C(OC)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
FL7AACGL0069
PubChem CID
101083474

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 7
Aromatic Rings 4
Rotatable Bonds 16
Van der Waals Molecular Volume 826.39
Topological Polar Surface Area 400.87
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 25
logP 2.82
Molar Refractivity 235.74

Admin

Created at
-
Updated at
9th Dec 2021