Structure Database (LMSD)

Systematic Name
Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside)
Synonyms
LM ID
LMPK12010313
Status
Active
Exact Mass
Calculate m/z
859.17805
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)
VMWJQBKVQPUTLU-CBSAJVCUSA-O
InChi (Click to copy)
InChI=1S/C35H38O25/c36-11-3-17-12(18(4-11)57-34-29(49)28(48)26(46)21(60-34)9-55-33(53)16(40)6-22(41)42)5-19(31(56-17)10-1-13(37)24(44)14(38)2-10)58-35-30(50)27(47)25(45)20(59-35)8-54-23(43)7-15(39)32(51)52/h1-5,15-16,20-21,25-30,34-35,39-40,45-50H,6-9H2,(H5-,36,37,38,41,42,44,51,52)/p+1/t15?,16?,20-,21-,25-,26-,27+,28+,29-,30-,34-,35-/m1/s1
SMILES (Click to copy)
C1C(C2C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(C(O)=O)O)=O)O3)=CC3C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C(O)CC(=O)O)=O)O4)=CC(O)=CC=3[O+]=2)=CC(O)=C(O)C=1O

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 60
Rings 5
Aromatic Rings 3
Rotatable Bonds 17
Van der Waals Molecular Volume 708.95
Topological Polar Surface Area 422.32
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 25
logP 0.34
Molar Refractivity 192.90

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Created at
-
Updated at
21st Dec 2021