Structure Database (LMSD)

Common Name
Cladrin 7-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050046
Formula
C23H24O10
Exact Mass
Calculate m/z
460.13695
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YTBPZTCMIQMEMA-DODNOZFWSA-N
InChi (Click to copy)
InChI=1S/C23H24O10/c1-29-15-6-3-11(7-17(15)30-2)14-10-31-16-8-12(4-5-13(16)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2C(=O)C(C3C=C(OC)C(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA1CGS0004
PubChem CID
44257233

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 391.10
Topological Polar Surface Area 150.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 3.27
Molar Refractivity 118.58

Admin

Created at
-
Updated at
25th Sep 2021