Structure Database (LMSD)

Common Name
Isomonospermoside
Systematic Name
Synonyms
LM ID
LMPK12140066
Formula
C21H22O10
Exact Mass
Calculate m/z
434.1213
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DYRDBDVHLCRXAE-GCDPEQLBSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-5-9(1-4-12(16)24)14-7-13(25)11-3-2-10(23)6-15(11)29-14/h1-6,14,17-24,26-28H,7-8H2/t14?,17-,18-,19-,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O4)C(O)=CC=3)CC(=O)C=2C=C1

Other Databases

CHEBI ID
196633
METABOLOMICS ID
FL2F1CGS0002
PubChem CID
42607822

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 370.04
Topological Polar Surface Area 170.28
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.70
Molar Refractivity 105.98

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Updated at
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