Structure Database (LMSD)

OH O HO HO OH O HO HO HO O O HO OH + O O HO O O OH O OH HO HO HO
Systematic Name
Delphinidin 3,3'-di-glucoside-5-(6-p-coumarylglucoside)
Synonyms
LM ID
LMPK12010316
Formula
C42H47O24
Exact Mass
Calculate m/z
935.245735
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

String Representations

InChiKey (Click to copy)
YOXRYZQVIQLZEH-XQCSBWSISA-O
InChi (Click to copy)
InChI=1S/C42H46O24/c43-12-25-30(50)33(53)36(56)41(64-25)62-23-8-16(7-20(47)29(23)49)39-24(63-42-37(57)34(54)31(51)26(13-44)65-42)11-19-21(60-39)9-18(46)10-22(19)61-40-38(58)35(55)32(52)27(66-40)14-59-28(48)6-3-15-1-4-17(45)5-2-15/h1-11,25-27,30-38,40-44,50-58H,12-14H2,(H3-,45,46,47,48,49)/p+1/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL7AAGGL0040
PubChem CID
101922573

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 783.00
Topological Polar Surface Area 402.64
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 24
logP 2.15
Molar Refractivity 224.40

Admin

Created at
-
Updated at
20th Dec 2021