Structure Database (LMSD)

O O HO OH OH O O HO OH HO O O + O HO OH OH O O
Systematic Name
Malvidin 3-p-coumarylrutinoside
Synonyms
LM ID
LMPK12010385
Formula
C38H41O18
Exact Mass
Calculate m/z
785.229295
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)
FAUFNPIYYOOODX-NPQJFRCUSA-O
InChi (Click to copy)
InChI=1S/C38H40O18/c1-16-35(56-28(42)9-6-17-4-7-19(39)8-5-17)32(46)34(48)37(52-16)51-15-27-30(44)31(45)33(47)38(55-27)54-26-14-21-22(41)12-20(40)13-23(21)53-36(26)18-10-24(49-2)29(43)25(11-18)50-3/h4-14,16,27,30-35,37-38,44-48H,15H2,1-3H3,(H3-,39,40,41,42,43)/p+1/t16-,27+,30+,31-,32-,33+,34+,35-,37+,38+/m0/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](CO[C@H]4[C@H](O)[C@H](O)[C@@H](OC(/C=C/C5C=CC(O)=CC=5)=O)[C@H](C)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
FL7AAIGL0014
PubChem CID
44256990

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 673.42
Topological Polar Surface Area 279.19
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 4.66
Molar Refractivity 196.40

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Created at
-
Updated at
24th Sep 2021