Structure Database (LMSD)

Systematic Name
Pelargonidin 3-O-(6-O-malonyl-β-D-glucopyranoside)-7-O-(6-O-(4-O-(trans-caffeyl)-β-D-glucopyranosyl)-trans-caffeyl)-β-D-glucopyranoside)
Synonyms
LM ID
LMPK12010068
Formula
C54H55O29
Exact Mass
Calculate m/z
1167.28291
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)
BSASCOCSWDJREE-YWLJBDFGSA-O
InChi (Click to copy)
InChI=1S/C54H54O29/c55-25-7-5-24(6-8-25)51-34(80-54-50(73)47(70)44(67)37(83-54)21-76-41(64)18-38(60)61)17-27-29(57)15-26(16-33(27)78-51)77-52-48(71)45(68)42(65)35(81-52)19-74-40(63)12-4-23-2-10-32(31(59)14-23)79-53-49(72)46(69)43(66)36(82-53)20-75-39(62)11-3-22-1-9-28(56)30(58)13-22/h1-17,35-37,42-50,52-54,65-73H,18-21H2,(H5-,55,56,57,58,59,60,61,62)/p+1/b12-4+/t35-,36-,37-,42-,43-,44-,45+,46+,47+,48-,49-,50-,52-,53-,54-/m1/s1
SMILES (Click to copy)
C1C(C2C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O3)=CC3C(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C7C=CC(O)=C(O)C=7)=O)O6)=C(O)C=5)=O)O4)=CC=3[O+]=2)=CC=C(O)C=1

Other Databases

METABOLOMICS ID
FL7AAAGL0054
PubChem CID
44256673

Calculated Physicochemical Properties

Heavy Atoms 83
Rings 8
Aromatic Rings 5
Rotatable Bonds 22
Van der Waals Molecular Volume 992.81
Topological Polar Surface Area 472.31
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 29
logP 4.15
Molar Refractivity 281.54

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Created at
-
Updated at
21st Dec 2021