Structure Database (LMSD)

Common Name
Swertisin 5-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111007
Formula
C28H32O15
Exact Mass
Calculate m/z
608.174125
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KYPHSDLQACPEPC-OIKJNTNWSA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)26(43-28-25(38)23(36)21(34)17(9-30)42-28)19(14)27-24(37)22(35)20(33)16(8-29)41-27/h2-7,16-17,20-25,27-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,22+,23+,24-,25-,27+,28+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FCADS0005
PubChem CID
155950

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 509.19
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 1.91
Molar Refractivity 148.95

Admin

Created at
-
Updated at
5th Jan 2022