Structure Database (LMSD)

Common Name
Isomucronulator 7-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12080004
Formula
C23H28O10
Exact Mass
Calculate m/z
464.16825
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
SXHOGLPTLQBGDO-ZPHFBNLKSA-N
InChi (Click to copy)
InChI=1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12?,17-,19-,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=CC2CC(C3C(O)=C(OC)C(OC)=CC=3)COC=2C=1

Other Databases

METABOLOMICS ID
FLIC1LGS0001
PubChem CID
125142

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 407.28
Topological Polar Surface Area 151.44
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 2.31
Molar Refractivity 117.53

Admin

Created at
-
Updated at
5th Oct 2021