Structure Database (LMSD)

Common Name
Dalspinin 7-O-galactoside
Systematic Name
Synonyms
LM ID
LMPK12050399
Formula
C23H22O12
Exact Mass
Calculate m/z
490.11113
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)
BTJRGZAHDXFZLW-SCOKAQRDSA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-30-22-14(34-23-21(29)20(28)18(26)15(6-24)35-23)5-13-16(19(22)27)17(25)10(7-31-13)9-2-3-11-12(4-9)33-8-32-11/h2-5,7,15,18,20-21,23-24,26-29H,6,8H2,1H3/t15-,18+,20+,21-,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(OC)=C(O)C2C(=O)C(C3C=C4OCOC4=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAECGS0007
PubChem CID
101365434

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 396.32
Topological Polar Surface Area 183.72
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 2.70
Molar Refractivity 119.81

Admin

Created at
-
Updated at
20th Sep 2021