Structure Database (LMSD)

H HO H N HO N NH 2 H H H
Common Name
Compound 17
Systematic Name
5α-Hydroxy-6β-[4-(2-Aminoethyl)imidazol-1-yl]cholestan-3β-ol
Synonyms
LM ID
LMST01010578
Formula
C32H55N3O2
Exact Mass
Calculate m/z
513.429427
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
MQWNXWZJKZJHKE-BULFVYHESA-N
InChi (Click to copy)
InChI=1S/C32H55N3O2/c1-21(2)7-6-8-22(3)26-9-10-27-25-17-29(35-20-34-19-23(35)13-16-33)32(37)18-24(36)11-15-31(32,5)28(25)12-14-30(26,27)4/h19-22,24-29,36-37H,6-18,33H2,1-5H3/t22-,24+,25+,26-,27+,28+,29-,30-,31-,32+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H](N3C=NC=C3CCN)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]

References

Comments
Submitted by Marc Poirot

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
A fast UPLC-HILIC method for an accurate quantification of dendrogenin A in human tissues.,
J Steroid Biochem Mol Biol, 2019
Pubmed ID: 31415823

Other Databases

PubChem CID
129892702

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 534.76
Topological Polar Surface Area 84.30
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.99
Molar Refractivity 151.46

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Created at
31st Aug 2023
Updated at
31st Aug 2023