Structure Database (LMSD)

Common Name
Trodusquemine
Systematic Name
3β-(N-[3-[4-(3-aminopropylamino)butylamino]propylamino])-7α,24R-dihydroxy-5α-cholestane 24-sulfate
Synonyms
  • MSI-1436
LM ID
LMST05050059
Status
Active
Exact Mass
Calculate m/z
684.522343
Formula


Download as...
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)
WUJVPODXELZABP-FWJXURDUSA-N
InChi (Click to copy)
InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@@]3([H])C[C@@H](NCCCNCCCCNCCCN)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](OS(=O)(=O)O)C(C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Squalus acanthias (#7797)
Chondrichthyes (#7777)
Aminosterols from the dogfish shark Squalus acanthias.,
J Nat Prod, 2000
Pubmed ID: 10843574

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 4
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 705.68
Topological Polar Surface Area 145.94
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 9.35
Molar Refractivity 195.70

Admin

Created at
9th Nov 2021
Updated at
9th Nov 2021