Structure Database (LMSD)

Systematic Name
Malvidin 3-glucoside-5-(6-acetylglucoside)
Synonyms
LM ID
LMPK12010410
Formula
C30H35O19
Exact Mass
Calculate m/z
699.17726
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)
JGLPYOOPDJNLDC-BTXJZROQSA-O
InChi (Click to copy)
InChI=1S/C30H34O19/c1-42-15-3-10(4-16(43-2)20(15)33)27-17(47-29-25(38)23(36)21(34)18(8-31)48-29)7-12-13(45-27)5-11(32)6-14(12)46-28-26(39)24(37)22(35)19(49-28)9-44-30(40)41/h3-7,18-19,21-26,28-29,31,34-39H,8-9H2,1-2H3,(H2-,32,33,40,41)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/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](CO)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAIGL0039
PubChem CID
44257015

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 577.63
Topological Polar Surface Area 299.42
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 2.30
Molar Refractivity 164.27

Admin

Created at
-
Updated at
9th Dec 2021