Structure Database (LMSD)

Common Name
Cladrastin 7-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050108
Formula
C24H26O11
Exact Mass
Calculate m/z
490.147515
Status
Curated
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)
PMHWEGVKSVMZAG-PFKOEMKTSA-N
InChi (Click to copy)
InChI=1S/C24H26O11/c1-30-14-5-4-11(6-16(14)31-2)13-10-33-15-8-18(17(32-3)7-12(15)20(13)26)34-24-23(29)22(28)21(27)19(9-25)35-24/h4-8,10,19,21-25,27-29H,9H2,1-3H3/t19-,21-,22+,23-,24-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C(OC)=CC2C(=O)C(C3C=C(OC)C(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA2CGS0003
PubChem CID
74765373

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 417.19
Topological Polar Surface Area 159.35
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 3.28
Molar Refractivity 125.13

Admin

Created at
-
Updated at
18th Oct 2021