Structure Database (LMSD)

Common Name
24-hydroxymethyl-squalamine
Systematic Name
24R-(Hydroxymethyl)-3β-[[3-[(4-aminobutyl)amino]propyl]amino]-5α-cholestane-7α,24-diol 24-sulfate
Synonyms
LM ID
LMST05050062
Status
Active
Exact Mass
Calculate m/z
657.475059
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)
IEUWYWHDEYHTQL-RLDDXTLCSA-N
InChi (Click to copy)
InChI=1S/C35H67N3O6S/c1-24(2)35(23-39,44-45(41,42)43)16-11-25(3)28-9-10-29-32-30(13-15-34(28,29)5)33(4)14-12-27(21-26(33)22-31(32)40)38-20-8-19-37-18-7-6-17-36/h24-32,37-40H,6-23,36H2,1-5H3,(H,41,42,43)/t25-,26-,27+,28-,29+,30+,31-,32+,33+,34-,35+/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@@]3([H])C[C@@H](NCCCNCCCCN)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@](CO)(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

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 4
Aromatic Rings
Rotatable Bonds 17
Van der Waals Molecular Volume 668.87
Topological Polar Surface Area 154.14
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 8.45
Molar Refractivity 183.75

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