Structure Database (LMSD)

Systematic Name
Pelargonidin 3-rhamnoside
Synonyms
LM ID
LMPK12010091
Formula
C21H21O9
Exact Mass
Calculate m/z
417.11856
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)
RFOBAKWGJRIIMU-DLQXMICZSA-O
InChi (Click to copy)
InChI=1S/C21H20O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-9,17-19,21,25-27H,1H3,(H2-,22,23,24)/p+1/t9-,17-,18+,19+,21-/m0/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](C)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAAGS0003
PubChem CID
11464207

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 349.03
Topological Polar Surface Area 153.21
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 3.14
Molar Refractivity 106.59

Admin

Created at
-
Updated at
9th Dec 2021