Structure Database (LMSD)

Systematic Name
Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside
Synonyms
LM ID
LMPK12010197
Formula
C47H55O27
Exact Mass
Calculate m/z
1051.29308
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
OPWPCWHMCUWCGG-ILBDJVNJSA-O
InChi (Click to copy)
InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28-,29-,30-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,43-,44+,45-,46-,47-/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](CO)O4)=C3C=2)O1)C(/C=C/C1C=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC=1)=O

Other Databases

METABOLOMICS ID
FL7AACGL0088
PubChem CID
44256802

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 8
Aromatic Rings 4
Rotatable Bonds 16
Van der Waals Molecular Volume 883.51
Topological Polar Surface Area 443.40
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 27
logP 2.34
Molar Refractivity 251.90

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Created at
-
Updated at
29th Sep 2021