Structure Database (LMSD)

Systematic Name
Cyanidin 3-(6''-caffeylglucoside)
Synonyms
LM ID
LMPK12010140
Formula
Exact Mass
Calculate m/z
611.140085
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
RTVUMLBJQCCROY-SHPGVJHPSA-O
InChi (Click to copy)
InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t24-,26-,27+,28-,30-/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](O)[C@H](O)[C@@H](COC(/C=C/C4C=C(O)C(O)=CC=4)=O)O3)=CC=2C(O)=C1

Other Databases

KEGG ID
CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 512.22
Topological Polar Surface Area 240.20
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 3.77
Molar Refractivity 152.84

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Created at
-
Updated at
9th Dec 2021