Structure Database (LMSD)

Systematic Name
Pelargonidin 3-(6''-caffeylglucoside)
Synonyms
LM ID
LMPK12010032
Formula
C30H27O13
Exact Mass
Calculate m/z
595.14517
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)
OUWGZZOPFVOIFO-SHPGVJHPSA-O
InChi (Click to copy)
InChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)29-23(12-18-20(34)10-17(32)11-22(18)41-29)42-30-28(39)27(38)26(37)24(43-30)13-40-25(36)8-2-14-1-7-19(33)21(35)9-14/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26-,27+,28-,30-/m1/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](COC(/C=C/C4C=C(O)C(O)=CC=4)=O)O3)=CC=2C(O)=C1

Other Databases

KEGG ID
C16297
CHEBI ID
80433
METABOLOMICS ID
FL7AAAGL0018
PubChem CID
11227154

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 503.43
Topological Polar Surface Area 219.97
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 4.07
Molar Refractivity 151.18

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Created at
-
Updated at
9th Dec 2021