Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside)
Synonyms
LM ID
LMPK12010051
Formula
C40H41O21
Exact Mass
Calculate m/z
857.21404
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)
ZWBURTPIYLFHIK-ZGFFMVSDSA-O
InChi (Click to copy)
InChI=1S/C40H40O21/c1-54-25-10-17(2-8-22(25)43)3-9-30(46)55-15-27-32(48)35(51)37(53)40(61-27)59-26-13-21-23(57-38(26)18-4-6-19(41)7-5-18)11-20(42)12-24(21)58-39-36(52)34(50)33(49)28(60-39)16-56-31(47)14-29(44)45/h2-13,27-28,32-37,39-40,48-53H,14-16H2,1H3,(H3-,41,42,43,44,45,46)/p+1/t27-,28-,32-,33-,34+,35+,36-,37-,39-,40-/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](COC(=O)CC(=O)O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0037
PubChem CID
44256656

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 6
Aromatic Rings 4
Rotatable Bonds 16
Van der Waals Molecular Volume 729.11
Topological Polar Surface Area 333.56
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 21
logP 3.59
Molar Refractivity 207.97

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Created at
-
Updated at
23rd Dec 2021