Structure Database (LMSD)

O O OH HO HO OH OH OH O O HO O + O HO OH OH O O
Systematic Name
Cyanidin 3-(6''-malonylsambubioside)
Synonyms
LM ID
LMPK12010192
Formula
C29H31O18
Exact Mass
Calculate m/z
667.151045
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

String Representations

InChiKey (Click to copy)
UHWGTKOMYAVSDE-SLZGZWHYSA-O
InChi (Click to copy)
InChI=1S/C29H30O18/c30-11-4-14(32)12-6-18(26(44-17(12)5-11)10-1-2-13(31)15(33)3-10)45-29-27(47-28-25(41)22(38)16(34)8-43-28)24(40)23(39)19(46-29)9-42-21(37)7-20(35)36/h1-6,16,19,22-25,27-29,34,38-41H,7-9H2,(H4-,30,31,32,33,35,36)/p+1/t16-,19-,22+,23-,24+,25-,27-,28+,29-/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](COC(=O)CC(O)=O)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
FL7AACGL0083
PubChem CID
101992369

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 548.90
Topological Polar Surface Area 298.03
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 2.02
Molar Refractivity 155.45

Admin

Created at
-
Updated at
9th Dec 2021