Structure Database (LMSD)

Common Name
6-Hydroxycyanidin 3-rutinoside
Systematic Name
3',4',5,6,7-Pentahydroxy-3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]flavylium
Synonyms
LM ID
LMPK12010426
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/
Alstroemeria (#56741)
Magnoliopsida (#3398)
Anthocyanidin glycosides from the flowers of Alstroemeria,
Phytochemistry, 1985

String Representations

InChiKey (Click to copy)
TZAVOGUPJPOVFA-DFGKSTMQSA-O
InChi (Click to copy)
InChI=1S/C27H30O16/c1-8-17(31)21(35)23(37)26(40-8)39-7-16-20(34)22(36)24(38)27(43-16)42-15-5-10-14(6-13(30)19(33)18(10)32)41-25(15)9-2-3-11(28)12(29)4-9/h2-6,8,16-17,20-24,26-27,31,34-38H,7H2,1H3,(H4-,28,29,30,32,33)/p+1/t8-,16+,17-,20+,21+,22-,23+,24+,26+,27+/m0/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](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL7AECGL0002
PubChem CID
23245101

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 502.00
Topological Polar Surface Area 274.89
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 2.09
Molar Refractivity 145.61

Admin

Created at
-
Updated at
2nd Dec 2024