Structure Database (LMSD)

Systematic Name
Delphinidin 3-(6-p-coumaroylglucoside)-5-[6-(malonyl)-4-(rhamnosyl)glucoside)]
Synonyms
LM ID
LMPK12010327
Formula
C45H49O26
Exact Mass
Calculate m/z
1005.251215
Status
Curated
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)
WIYOLNLUBXVUBR-BNRVXOAWSA-O
InChi (Click to copy)
InChI=1S/C45H48O26/c1-16-32(54)35(57)38(60)43(65-16)71-42-28(15-64-31(53)13-29(50)51)70-45(40(62)37(42)59)67-25-11-20(47)10-24-21(25)12-26(41(66-24)18-8-22(48)33(55)23(49)9-18)68-44-39(61)36(58)34(56)27(69-44)14-63-30(52)7-4-17-2-5-19(46)6-3-17/h2-12,16,27-28,32,34-40,42-45,54,56-62H,13-15H2,1H3,(H5-,46,47,48,49,50,51,52,55)/p+1/t16-,27+,28+,32-,34+,35+,36-,37+,38+,39+,40+,42+,43-,44+,45+/m0/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]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](COC(=O)CC(O)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0051
PubChem CID
102510032

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 7
Aromatic Rings 4
Rotatable Bonds 17
Van der Waals Molecular Volume 847.20
Topological Polar Surface Area 425.78
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 26
logP 3.27
Molar Refractivity 238.53

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Created at
-
Updated at
23rd Dec 2021