Structure Database (LMSD)

Systematic Name
7α-Hydroxy-3β-[[3-[(4-aminobutyl)amino]propyl]amino]-5α-cholesta-25-ene-24-one
Synonyms
LM ID
LMST05050064
Formula
C34H61N3O2
Exact Mass
Calculate m/z
543.476377
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]
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)
YEKXNRKKBNWRAG-ZKOIBESGSA-N
InChi (Click to copy)
InChI=1S/C34H61N3O2/c1-23(2)30(38)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-31(32)39)37-20-8-19-36-18-7-6-17-35/h24-29,31-32,36-37,39H,1,6-22,35H2,2-5H3/t24-,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(=C)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
11800671

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 592.62
Topological Polar Surface Area 87.38
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 7.57
Molar Refractivity 165.38

Admin

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