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
Formula
C37H72N4O5S
Exact Mass
Calculate m/z
684.522343
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Other Steroid conjugates [ST0505]
Sulfates [ST0502]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

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

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]

Other Databases

CHEBI ID
177502
PubChem CID
9917968
GuidePharm ID
9733

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