Structure Database (LMSD)

Systematic Name
Pelargonidin 3-[2''-(2'''-trans-caffeoyl-β-D-glucopyranosyl)-β-D-galactopyranoside]
Synonyms
LM ID
LMPK12010012
Formula
C36H37O18
Exact Mass
Calculate m/z
757.197995
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)
GYZHQYZFUONYNA-UKNAWFQASA-O
InChi (Click to copy)
InChI=1S/C36H36O18/c37-13-25-29(46)31(48)34(35(51-25)50-24-12-19-21(42)10-18(40)11-23(19)49-32(24)16-3-5-17(39)6-4-16)54-36-33(30(47)28(45)26(14-38)52-36)53-27(44)8-2-15-1-7-20(41)22(43)9-15/h1-12,25-26,28-31,33-38,45-48H,13-14H2,(H4-,39,40,41,42,43,44)/p+1/t25-,26-,28-,29+,30+,31+,33-,34-,35-,36+/m1/s1
SMILES (Click to copy)
C1(O)=CC(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](OC(=O)/C=C/C5C=CC(O)=C(O)C=5)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@@H](O)[C@@H](CO)O3)=CC1=2

Other Databases

METABOLOMICS ID
FL7AAAGA0006
PubChem CID
44256617

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 638.82
Topological Polar Surface Area 301.19
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 3.61
Molar Refractivity 186.86

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Created at
-
Updated at
2nd Dec 2021