Structure Database (LMSD)

Systematic Name
Cyanidin 3-[6-(6-ferulylglucosyl)-2-xylosylgalactoside]
Synonyms
LM ID
LMPK12010104
Status
Active
Exact Mass
Calculate m/z
919.25082
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
MUQNMJSHMPEZCV-JHCRVGSQSA-O
InChi (Click to copy)
InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1/t24-,28-,29-,31+,32-,33+,34+,35+,36-,37-,39-,40-,41+,42-/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]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=C(OC)C=5)=O)O4)O3)=CC=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 774.21
Topological Polar Surface Area 371.41
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 3.51
Molar Refractivity 222.58

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Created at
-
Updated at
28th Sep 2021