Structure Database (LMSD)

Common Name
Isoswertisin 3''-O-(2'''-methylbutyrate)
Systematic Name
Synonyms
LM ID
LMPK12111001
Formula
C27H30O11
Exact Mass
Calculate m/z
530.178815
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)
OHXSEHQAFDYWTK-WEUFTPSXSA-N
InChi (Click to copy)
InChI=1S/C27H30O11/c1-4-12(2)27(34)38-26-22(32)19(11-28)37-25(23(26)33)21-18(35-3)10-16(31)20-15(30)9-17(36-24(20)21)13-5-7-14(29)8-6-13/h5-10,12,19,22-23,25-26,28-29,31-33H,4,11H2,1-3H3/t12?,19-,22-,23+,25+,26+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=CC(OC)=C([C@H]3[C@H](O)[C@@H](OC(=O)C(CC)C)[C@H](O)[C@@H](CO)O3)C=2O1

Other Databases

METABOLOMICS ID
FL3FCACS0032
PubChem CID
21578035

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 466.45
Topological Polar Surface Area 178.19
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 4.32
Molar Refractivity 136.50

Admin

Created at
-
Updated at
7th Oct 2021