Structure Database (LMSD)

Common Name
12-dehydroxyghalakinoside
Systematic Name
Synonyms
LM ID
LMST01120031
Status
Active
Exact Mass
Calculate m/z
550.2778
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HIFCBBCVEWARQA-KQERWQABSA-N
InChi (Click to copy)
InChI=1S/C29H42O10/c1-26-6-4-19-20(28(26,34)7-5-18(26)15-8-24(33)36-13-15)3-2-16-9-21-22(11-27(16,19)14-31)39-29(35)23(32)10-17(12-30)37-25(29)38-21/h8,16-23,25,30-32,34-35H,2-7,9-14H2,1H3/t16-,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)CC[C@]3([H])[C@@]12CO)O

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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 7
Aromatic Rings
Rotatable Bonds 3
Van der Waals Molecular Volume 506.36
Topological Polar Surface Area 163.42
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 3.63
Molar Refractivity 138.63

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