Structure Database (LMSD)

Common Name
Swertiajaponin 3'-O-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12111036
Formula
C34H42O21
Exact Mass
Calculate m/z
786.221865
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)
VMJVTNFHNNWHNY-VPFXZQFUSA-N
InChi (Click to copy)
InChI=1S/C34H42O21/c1-49-15-6-16-20(25(42)21(15)32-29(46)26(43)22(39)17(7-35)52-32)12(38)5-13(51-16)10-2-3-11(37)14(4-10)53-34-31(48)28(45)24(41)19(55-34)9-50-33-30(47)27(44)23(40)18(8-36)54-33/h2-6,17-19,22-24,26-37,39-48H,7-9H2,1H3/t17-,18-,19-,22-,23-,24-,26+,27+,28+,29-,30-,31-,32+,33-,34-/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)O4)C(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FCCDS0003
PubChem CID
44258374

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 653.37
Topological Polar Surface Area 354.79
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 21
logP 1.16
Molar Refractivity 186.30

Admin

Created at
-
Updated at
21st Sep 2021