Structure Database (LMSD)

Common Name
12alpha-hydroxy-squalamine
Systematic Name
3β-N-1-(N-[3-(4-aminobutyl)]-1,3-diaminopropane)-7α,12α,24R-trihydroxy-5α-cholestane 26-sulfate
Synonyms
LM ID
LMST05050061
Status
Active
Exact Mass
Calculate m/z
643.459409
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)
MLKPSUWJBRKLRQ-OLYMYDIQSA-N
InChi (Click to copy)
InChI=1S/C34H65N3O6S/c1-22(2)30(43-44(40,41)42)12-9-23(3)26-10-11-27-32-28(21-31(39)34(26,27)5)33(4)14-13-25(19-24(33)20-29(32)38)37-18-8-17-36-16-7-6-15-35/h22-32,36-39H,6-21,35H2,1-5H3,(H,40,41,42)/t23-,24-,25+,26-,27+,28+,29-,30-,31+,32+,33+,34-/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])C[C@H](O)[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

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 4
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 651.57
Topological Polar Surface Area 154.14
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 8.06
Molar Refractivity 179.13

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