Structure Database (LMSD)

Systematic Name
Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside
Synonyms
LM ID
LMPK12010196
Formula
C44H47O25
Exact Mass
Calculate m/z
975.24065
Status
Curated
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)
JKGXHHXZZLNEGD-XINMMMEUSA-O
InChi (Click to copy)
InChI=1S/C44H46O25/c45-19-5-1-17(2-6-19)3-8-31(52)61-15-29-35(56)37(58)41(69-42-38(59)33(54)24(49)14-63-42)44(68-29)66-27-12-21-25(64-40(27)18-4-7-22(47)23(48)9-18)10-20(46)11-26(21)65-43-39(60)36(57)34(55)28(67-43)16-62-32(53)13-30(50)51/h1-12,24,28-29,33-39,41-44,49,54-60H,13-16H2,(H4-,45,46,47,48,50,51,52)/p+1/t24-,28-,29-,33+,34-,35-,36+,37+,38-,39-,41-,42+,43-,44-/m1/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)[C@H](OC2C(C3C=C(O)C(O)=CC=3)=[O+]C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O4)=C3C=2)O1)C(/C=C/C1C=CC(O)=CC=1)=O

Other Databases

METABOLOMICS ID
FL7AACGL0087
PubChem CID
102025500

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 7
Aromatic Rings 4
Rotatable Bonds 17
Van der Waals Molecular Volume 821.11
Topological Polar Surface Area 405.55
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 25
logP 3.18
Molar Refractivity 232.25

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Created at
-
Updated at
29th Sep 2021