Structure Database (LMSD)

Systematic Name
3-[[7α-Hydroxy-24-oxo-3β-[[3-[(4-aminobutyl)amino]propyl]amino]-5α-cholestane-26-yl]thio]-2-aminopropanoic acid
Synonyms
LM ID
LMST05050065
Formula
C37H68N4O4S
Exact Mass
Calculate m/z
664.496128
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)
HBOQOYRDTBMRAJ-UDOOUEJRSA-N
InChi (Click to copy)
InChI=1S/C37H68N4O4S/c1-24(8-11-32(42)25(2)22-46-23-31(39)35(44)45)28-9-10-29-34-30(13-15-37(28,29)4)36(3)14-12-27(20-26(36)21-33(34)43)41-19-7-18-40-17-6-5-16-38/h24-31,33-34,40-41,43H,5-23,38-39H2,1-4H3,(H,44,45)/t24-,25?,26-,27+,28-,29+,30+,31?,33-,34+,36+,37-/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(CSCC(N)C(=O)O)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
10770682

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 691.61
Topological Polar Surface Area 150.70
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 7.63
Molar Refractivity 194.15

Admin

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