Structure Database (LMSD)

Systematic Name
Peonidin 3-[2-(xylosyl)galactoside]
Synonyms
LM ID
LMPK12010231
Formula
C27H31O15
Exact Mass
Calculate m/z
595.1663
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)
PYUGATAPBPHGFK-CQDSMETHSA-O
InChi (Click to copy)
InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1/t15-,19-,20+,21+,22+,23-,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=CC(O)=C(OC)C=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](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AADGA0003
PubChem CID
15487236

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 493.21
Topological Polar Surface Area 243.66
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.30
Molar Refractivity 144.21

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Created at
-
Updated at
29th Sep 2021