Structure Database (LMSD)

Systematic Name
Malvidin 3-O-(6-O-(4-O-feruloyl-α-rhamnopyranosyl)-β-glucopyranoside)-5-β-glucopyranoside
Synonyms
LM ID
LMPK12010409
Formula
C45H53O24
Exact Mass
Calculate m/z
977.292685
Status
Active
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)
VEUBIJCEGPLGKZ-WXIIDWJUSA-O
InChi (Click to copy)
InChI=1S/C45H52O24/c1-17-41(69-31(49)8-6-18-5-7-22(48)25(9-18)59-2)37(55)40(58)43(63-17)62-16-30-34(52)36(54)39(57)45(68-30)66-28-14-21-23(64-42(28)19-10-26(60-3)32(50)27(11-19)61-4)12-20(47)13-24(21)65-44-38(56)35(53)33(51)29(15-46)67-44/h5-14,17,29-30,33-41,43-46,51-58H,15-16H2,1-4H3,(H2-,47,48,49,50)/p+1/t17-,29+,30+,33+,34+,35-,36-,37-,38+,39+,40+,41-,43+,44+,45+/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)=C(OC)C=5)=O)[C@H](C)O4)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
FL7AAIGL0038
PubChem CID
44257014

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 7
Aromatic Rings 4
Rotatable Bonds 16
Van der Waals Molecular Volume 834.90
Topological Polar Surface Area 369.64
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 24
logP 3.86
Molar Refractivity 238.73

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Created at
-
Updated at
13th Dec 2021