Structure Database (LMSD)

Common Name
Pelargonidin 3-rhamnoside-5-glucoside
Systematic Name
3,5,7,4'-Tetrahydroxyflavylium 3-rhamnoside-5-glucoside
Synonyms
LM ID
LMPK12010092
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/
Lathyrus odoratus (#3859)
Magnoliopsida (#3398)
Plant polyphenols IX. The glycosidic pattern of anthocyanin pigments,
Phytochemistry, 1963

String Representations

InChiKey (Click to copy)
MIRNSFCHJINZJP-GWMUBCIESA-O
InChi (Click to copy)
InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(37-10)40-17-8-14-15(38-25(17)11-2-4-12(29)5-3-11)6-13(30)7-16(14)39-27-24(36)22(34)20(32)18(9-28)41-27/h2-8,10,18-24,26-28,31-36H,9H2,1H3,(H-,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](C)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAAGS0004
PubChem CID
101422352

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 2.33
Molar Refractivity 142.38

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Created at
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Updated at
18th Nov 2024