Structure Database (LMSD)

Systematic Name
Pelargonidin 3-O-[2-O-(β-D-xylopyranosyl)-6-O-(malonyl)-β-D-galactopyranoside]
Synonyms
LM ID
LMPK12010014
Formula
C29H31O17
Exact Mass
Calculate m/z
651.15613
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)
OABKSQGALJKHFZ-XBTJVSBSSA-O
InChi (Click to copy)
InChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)26-18(7-14-15(32)5-13(31)6-17(14)43-26)44-29-27(46-28-25(40)22(37)16(33)9-42-28)24(39)23(38)19(45-29)10-41-21(36)8-20(34)35/h1-7,16,19,22-25,27-29,33,37-40H,8-10H2,(H3-,30,31,32,34,35)/p+1/t16-,19-,22+,23+,24+,25-,27-,28+,29-/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]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@@H](O)[C@@H](COC(CC(O)=O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAAGA0008
PubChem CID
101114163

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 540.11
Topological Polar Surface Area 277.80
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 2.31
Molar Refractivity 153.79

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Created at
-
Updated at
28th Sep 2021