Structure Database (LMSD)

Common Name
Swertisin 4'-O-glucoside-2''-O-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111009
Formula
C34H42O19
Exact Mass
Calculate m/z
754.232035
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)
CVZRJHQOZKXOTI-QXTNRIIHSA-N
InChi (Click to copy)
InChI=1S/C34H42O19/c1-11-22(38)26(42)29(45)33(48-11)53-32-28(44)24(40)18(9-35)51-31(32)21-16(47-2)8-17-20(25(21)41)14(37)7-15(50-17)12-3-5-13(6-4-12)49-34-30(46)27(43)23(39)19(10-36)52-34/h3-8,11,18-19,22-24,26-36,38-46H,9-10H2,1-2H3/t11-,18+,19+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32+,33-,34+/m0/s1
SMILES (Click to copy)
C1(C2C=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FCADS0007
PubChem CID
10795178

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 635.79
Topological Polar Surface Area 314.33
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 2.20
Molar Refractivity 182.73

Admin

Created at
-
Updated at
5th Jan 2022