Structure Database (LMSD)

Systematic Name
Malvidin 3-(6''-malonylglucoside)
Synonyms
LM ID
LMPK12010382
Formula
C26H27O15
Exact Mass
Calculate m/z
579.135
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)
ORZQHBRJUMAOIF-UUGZZFCKSA-O
InChi (Click to copy)
InChI=1S/C26H26O15/c1-36-15-3-10(4-16(37-2)21(15)32)25-17(7-12-13(28)5-11(27)6-14(12)39-25)40-26-24(35)23(34)22(33)18(41-26)9-38-20(31)8-19(29)30/h3-7,18,22-24,26,33-35H,8-9H2,1-2H3,(H3-,27,28,29,30,32)/p+1/t18-,22-,23+,24-,26-/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(CC(=O)O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAIGL0011
PubChem CID
14311173

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 482.99
Topological Polar Surface Area 235.27
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 2.44
Molar Refractivity 137.73

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Created at
-
Updated at
13th Dec 2021