Structure Database (LMSD)

Systematic Name
Pelargonidin 3-rutinoside
Synonyms
LM ID
LMPK12010021
Formula
C27H31O14
Exact Mass
Calculate m/z
579.171385
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)
IFYOHQQBIKDHFT-ASZXTAQUSA-O
InChi (Click to copy)
InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/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](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O)=C1

Other Databases

KEGG ID
C12644
CHEBI ID
31968
METABOLOMICS ID
FL7AAAGL0007
PubChem CID
443917

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 484.42
Topological Polar Surface Area 234.43
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 2.68
Molar Refractivity 142.28

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Created at
-
Updated at
24th Sep 2021