Structure Database (LMSD)

Systematic Name
Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-β-D-glucopyranosyl)-6-O-(E)-feruloyl-β-D-glucopyranoside]-5-O-(β-D-glucopyranoside)
Synonyms
LM ID
LMPK12010077
Formula
C52H55O26
Exact Mass
Calculate m/z
1095.298165
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GLVCXPXHQUEMAZ-NELIWPSSSA-O
InChi (Click to copy)
InChI=1S/C52H54O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(60)71-21-37-42(63)45(66)49(78-51-47(68)44(65)41(62)36(76-51)20-70-38(59)12-4-22-2-10-28(56)30(58)14-22)52(77-37)74-34-18-27-31(72-48(34)24-6-8-25(54)9-7-24)16-26(55)17-32(27)73-50-46(67)43(64)40(61)35(19-53)75-50/h2-18,35-37,40-47,49-53,61-68H,19-21H2,1H3,(H4-,54,55,56,57,58,59,60)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O)=C(O)C=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(OC)C=4)=O)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
FL7AAAGL0063
PubChem CID
11968833
NP-MRD ID(NMR)
NP0045747

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 8
Aromatic Rings 5
Rotatable Bonds 19
Van der Waals Molecular Volume 937.12
Topological Polar Surface Area 417.94
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 26
logP 4.78
Molar Refractivity 270.21

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Created at
-
Updated at
21st Dec 2021