Structure Database (LMSD)

Common Name
Ghalakinoside
Systematic Name
Synonyms
LM ID
LMST01120033
Formula
C29H42O11
Exact Mass
Calculate m/z
566.272715
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cardanolides and derivatives [ST0112]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pergularia tomentosa (#264979)
Magnoliopsida (#3398)
Cardenolide glycosides from Pergularia tomentosa and their proapoptotic activity in Kaposi's sarcoma cells.,
J Nat Prod, 2006
Pubmed ID: 16989527

String Representations

InChiKey (Click to copy)
NPHHLSOQKLWOCK-AHIYZFNLSA-N
InChi (Click to copy)
InChI=1S/C29H42O11/c1-26-17(14-6-24(34)37-12-14)4-5-28(26,35)18-3-2-15-7-20-21(10-27(15,13-31)19(18)9-22(26)32)40-29(36)23(33)8-16(11-30)38-25(29)39-20/h6,15-23,25,30-33,35-36H,2-5,7-13H2,1H3/t15-,16-,17+,18+,19-,20+,21+,22+,23+,25-,26-,27+,28-,29-/m0/s1
SMILES (Click to copy)
C1[C@@]2([H])O[C@@]3(O)[C@H](O)C[C@@H](CO)O[C@@]3([H])O[C@]2([H])C[C@]2([H])CC[C@@]3([H])[C@]4(CC[C@H](C5=CC(=O)OC5)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]12CO)O

Other Databases

PubChem CID
44559134

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 7
Aromatic Rings
Rotatable Bonds 3
Van der Waals Molecular Volume 515.15
Topological Polar Surface Area 183.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.88
Molar Refractivity 140.54

Admin

Created at
16th Dec 2021
Updated at
16th Dec 2021