Structure Database (LMSD)

Common Name
Isorhamnetin 3-(6''-malonylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110589
Formula
C25H24O15
Exact Mass
Calculate m/z
564.111525
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
QCPKSTMYFZPGOX-UIACVGONSA-N
InChi (Click to copy)
InChI=1S/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30)/t15-,19-,21+,22-,25+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(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)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGL0035
PubChem CID
44258022

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 464.37
Topological Polar Surface Area 244.95
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 2.41
Molar Refractivity 133.15

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Created at
-
Updated at
23rd Dec 2021