Structure Database (LMSD)

Common Name
Cyanidin 3,4'-diglucoside
Systematic Name
2-[3-Hydroxy-4-(β-D-glucopyranosyloxy)phenyl]-3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium
Synonyms
LM ID
LMPK12010123
Formula
C27H31O16
Exact Mass
Calculate m/z
611.161215
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/
Allium cepa (#4679)
Magnoliopsida (#3398)
Anthocyanins with 4′-glucosidation from red onion, Allium cepa,
Phytochemistry, 2003

String Representations

InChiKey (Click to copy)
RNNDUDNKXCUQFJ-ZOTFFYTFSA-O
InChi (Click to copy)
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-14-2-1-9(3-13(14)32)25-16(6-11-12(31)4-10(30)5-15(11)39-25)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0014
PubChem CID
101268575

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 502.00
Topological Polar Surface Area 274.89
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 1.29
Molar Refractivity 145.94

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Created at
-
Updated at
2nd Dec 2024