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
Status
Active
Exact Mass
Calculate m/z
664.496128
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)
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]

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 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

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