Structure Database (LMSD)

Common Name
24-O-Desulfo-26-sulfooxysqualamine
Systematic Name
3β-N-1-(N-[3-(4-aminobutyl)]-1,3-diaminopropane)-7α,24R-dihydroxy-5α-cholestane 26-sulfate
Synonyms
LM ID
LMST05050060
Formula
C34H65N3O6S
Exact Mass
Calculate m/z
643.459409
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)
BBVHNXGALDVEEE-ASQRLLPJSA-N
InChi (Click to copy)
InChI=1S/C34H65N3O6S/c1-23(8-11-30(38)24(2)22-43-44(40,41)42)27-9-10-28-32-29(13-15-34(27,28)4)33(3)14-12-26(20-25(33)21-31(32)39)37-19-7-18-36-17-6-5-16-35/h23-32,36-39H,5-22,35H2,1-4H3,(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])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](O)C(COS(=O)(=O)O)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
10841882

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 4
Aromatic Rings
Rotatable Bonds 17
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

Admin

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