Structure Database (LMSD)

Systematic Name
3β-[[3-[(4-Aminobutyl)amino]propyl]amino]-24-oxo-5α-cholestane-7α,26-diol 26-sulfate
Synonyms
LM ID
LMST05050063
Formula
C34H63N3O6S
Exact Mass
Calculate m/z
641.443759
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)
FPONVJDJOHMLCJ-ZTGGERBASA-N
InChi (Click to copy)
InChI=1S/C34H63N3O6S/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/h23-29,31-32,36-37,39H,5-22,35H2,1-4H3,(H,40,41,42)/t23-,24?,25-,26+,27-,28+,29+,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])CCC(=O)C(COS(O)(=O)=O)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
10794221

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 4
Aromatic Rings
Rotatable Bonds 17
Van der Waals Molecular Volume 648.93
Topological Polar Surface Area 150.98
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 7.98
Molar Refractivity 177.62

Admin

Created at
9th Nov 2021
Updated at
19th Feb 2024