Structure Database (LMSD)

Common Name
Malonylawobanin
Systematic Name
Delphinidin 3-(6''-(E)-p-coumaroylglucoside)-5-(6''-malonylglucoside)
Synonyms
LM ID
LMPK12010299
Formula
C39H39O22
Exact Mass
Calculate m/z
859.193305
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)
LXITVYYZHYMDFB-AWJFVBHYSA-O
InChi (Click to copy)
InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=CC(O)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O2)=C1

Other Databases

KEGG ID
C08653
CHEBI ID
6665
METABOLOMICS ID
FL7AAGGL0023
PubChem CID
5281258

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 6
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 720.60
Topological Polar Surface Area 364.79
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 2.99
Molar Refractivity 204.75

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Created at
-
Updated at
13th Dec 2021