Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-ferulylglucoside)-5-glucoside
Synonyms
LM ID
LMPK12010044
Formula
C37H39O18
Exact Mass
Calculate m/z
771.213645
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)
PXLHGVJUPQEPEJ-OTOOEMNYSA-O
InChi (Click to copy)
InChI=1S/C37H38O18/c1-49-24-10-16(2-8-21(24)41)3-9-28(42)50-15-27-30(44)32(46)34(48)37(55-27)53-25-13-20-22(51-35(25)17-4-6-18(39)7-5-17)11-19(40)12-23(20)52-36-33(47)31(45)29(43)26(14-38)54-36/h2-13,26-27,29-34,36-38,43-48H,14-15H2,1H3,(H2-,39,40,41,42)/p+1/t26-,27-,29-,30-,31+,32+,33-,34-,36-,37-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=C(OC)C(O)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0030
PubChem CID
44256649

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 656.12
Topological Polar Surface Area 290.19
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 3.56
Molar Refractivity 191.84

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Created at
-
Updated at
9th Dec 2021