Structure Database (LMSD)

Systematic Name
Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside)
Synonyms
LM ID
LMPK12010313
Formula
C35H39O25
Exact Mass
Calculate m/z
859.17805
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)
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

Other Databases

METABOLOMICS ID
FL7AAGGL0037
PubChem CID
101243495

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