Structure Database (LMSD)

Systematic Name
Cyanidin 3-[2-(6-p-coumarylglucosyl)-6-p-coumarylglucoside)]-5-glucoside
Synonyms
LM ID
LMPK12010218
Formula
C51H53O25
Exact Mass
Calculate m/z
1065.2876
Status
Active
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)
CPULWZNAIYMCRD-RPCOPJSUSA-O
InChi (Click to copy)
InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-7-12-29(56)30(57)15-24)72-51-48(44(65)41(62)36(75-51)21-69-38(59)14-6-23-3-10-26(54)11-4-23)76-50-46(67)43(64)40(61)35(74-50)20-68-37(58)13-5-22-1-8-25(53)9-2-22/h1-18,34-36,39-46,48-52,60-67H,19-21H2,(H4-,53,54,55,56,57,58,59)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=C(O)C=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=CC=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0109
PubChem CID
101158322

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 8
Aromatic Rings 5
Rotatable Bonds 18
Van der Waals Molecular Volume 911.03
Topological Polar Surface Area 408.71
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 25
logP 4.77
Molar Refractivity 263.65

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Created at
-
Updated at
20th Dec 2021