Structure Database (LMSD)

Systematic Name
Petunidin 3-(6''-malonylglucoside)
Synonyms
LM ID
LMPK12010357
Formula
C25H25O15
Exact Mass
Calculate m/z
565.11935
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)
IAXXCVQRJLGMLV-XIRKIXBGSA-O
InChi (Click to copy)
InChI=1S/C25H24O15/c1-36-15-3-9(2-13(28)20(15)32)24-16(6-11-12(27)4-10(26)5-14(11)38-24)39-25-23(35)22(34)21(33)17(40-25)8-37-19(31)7-18(29)30/h2-6,17,21-23,25,33-35H,7-8H2,1H3,(H4-,26,27,28,29,30,32)/p+1/t17-,21-,22+,23-,25-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAHGL0010
PubChem CID
14311162

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 465.69
Topological Polar Surface Area 246.27
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.13
Molar Refractivity 132.84

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Created at
-
Updated at
13th Dec 2021