Structure Database (LMSD)

Common Name
Acetylmalonylawobanin
Systematic Name
Delphinidin 3-O-[6-O-(p-coumaroyl)-β-D-glucopyranoside]-5-O-[4-O-acetyl-6-O-malonyl-β-D-glucopyranoside]
Synonyms
LM ID
LMPK12010306
Status
Active
Exact Mass
Calculate m/z
901.20387
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
DBWMGCIKSXJMRD-DXTZFQQPSA-O
InChi (Click to copy)
InChI=1S/C41H40O23/c1-16(42)59-39-28(15-58-31(50)13-29(47)48)64-41(37(56)35(39)54)61-25-11-20(44)10-24-21(25)12-26(38(60-24)18-8-22(45)32(51)23(46)9-18)62-40-36(55)34(53)33(52)27(63-40)14-57-30(49)7-4-17-2-5-19(43)6-3-17/h2-12,27-28,33-37,39-41,52-56H,13-15H2,1H3,(H5-,43,44,45,46,47,48,49,51)/p+1/t27-,28-,33-,34+,35-,36-,37-,39-,40-,41-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)C)[C@@H](COC(CC(=O)O)=O)O2)=CC(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)=CC1=2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 6
Aromatic Rings 4
Rotatable Bonds 17
Van der Waals Molecular Volume 761.35
Topological Polar Surface Area 370.86
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 23
logP 3.56
Molar Refractivity 214.29

Admin

Created at
-
Updated at
15th Oct 2021