Structure Database (LMSD)

Common Name
Tibouchinin
Systematic Name
Malvidin-3-(6-O-p-coumarylglucoside)-5-glucoside
Synonyms
LM ID
LMPK12010390
Formula
C38H41O19
Exact Mass
Calculate m/z
801.22421
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/

String Representations

InChiKey (Click to copy)
KGEHZUCHEKVXEU-GRFZEYSCSA-O
InChi (Click to copy)
InChI=1S/C38H40O19/c1-50-23-9-17(10-24(51-2)29(23)43)36-25(13-20-21(53-36)11-19(41)12-22(20)54-37-34(48)32(46)30(44)26(14-39)56-37)55-38-35(49)33(47)31(45)27(57-38)15-52-28(42)8-5-16-3-6-18(40)7-4-16/h3-13,26-27,30-35,37-39,44-49H,14-15H2,1-2H3,(H2-,40,41,42,43)/p+1/t26-,27-,30-,31-,32+,33+,34-,35-,37-,38-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAIGL0019
PubChem CID
101087211

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 682.21
Topological Polar Surface Area 299.42
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 3.57
Molar Refractivity 198.39

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Created at
-
Updated at
23rd Sep 2021