Structure Database (LMSD)

Common Name
Swertiajaponin 2''-O-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111033
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)
JZGCDCHJHIMHJD-CMBILWPKSA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-9-20(33)23(36)25(38)28(40-9)43-27-24(37)21(34)17(8-29)42-26(27)19-15(39-2)7-16-18(22(19)35)13(32)6-14(41-16)10-3-4-11(30)12(31)5-10/h3-7,9,17,20-21,23-31,33-38H,8H2,1-2H3/t9-,17+,20-,21+,23+,24-,25+,26-,27+,28-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FCCCS0004
PubChem CID
102147926

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 509.19
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.71
Molar Refractivity 148.61

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Created at
-
Updated at
27th Oct 2021