Structure Database (LMSD)

Common Name
Mearnsetin 3-O-(4''-O-acetyl)-alpha-L-rhamnopyranoside
Systematic Name
Synonyms
LM ID
LMPK12112503
Formula
C24H24O13
Exact Mass
Calculate m/z
520.121695
Status
Curated
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)
SQTSPIMCWRYNFT-OZKUPCRYSA-N
InChi (Click to copy)
InChI=1S/C24H24O13/c1-8-20(35-9(2)25)18(31)19(32)24(34-8)37-23-17(30)16-12(27)6-11(26)7-15(16)36-21(23)10-4-13(28)22(33-3)14(29)5-10/h4-8,18-20,24,26-29,31-32H,1-3H3/t8-,18-,19+,20-,24-/m0/s1
SMILES (Click to copy)
C1(O)C=C(O)C=C2OC(C3C=C(O)C(OC)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)C(=O)C=12

Other Databases

METABOLOMICS ID
FL5FAJGS0003
PubChem CID
23955895

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 432.13
Topological Polar Surface Area 207.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 3.40
Molar Refractivity 126.33

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Created at
-
Updated at
3rd Jan 2022