Structure Database (LMSD)

Systematic Name
Peonidin 3-(6''-malonylglucoside)
Synonyms
LM ID
LMPK12010243
Formula
C25H25O14
Exact Mass
Calculate m/z
549.124435
Status
Curated
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)
CKJPGRXYFVEMFF-WVXUANQFSA-O
InChi (Click to copy)
InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AADGL0012
PubChem CID
14311169

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 456.90
Topological Polar Surface Area 226.04
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.43
Molar Refractivity 131.17

Admin

Created at
-
Updated at
13th Dec 2021