Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-malonylglucoside)-7-(6'''-caffeylglucoside)
Synonyms
LM ID
LMPK12010054
Formula
C39H39O21
Exact Mass
Calculate m/z
843.19839
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)
ZBRYJKOIAMXBDN-KMKFZPLVSA-O
InChi (Click to copy)
InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)32(49)27(60-39)15-55-30(47)13-28(44)45)12-20-22(42)10-19(11-24(20)57-37)56-38-35(52)33(50)31(48)26(59-38)14-54-29(46)8-2-16-1-7-21(41)23(43)9-16/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=C(O)C=3)=O)O2)=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)CC(O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAAGL0040
PubChem CID
44256659

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 6
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 711.81
Topological Polar Surface Area 344.56
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 21
logP 3.28
Molar Refractivity 203.08

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Created at
-
Updated at
20th Dec 2021