Structure Database (LMSD)

Common Name
Dendrogenin B2
Systematic Name
5α-hydroxy-6β-[3-(4-aminobutylamino)propylamino]-cholestan-3β-ol
Synonyms
  • compound 26
LM ID
LMST05050069
Formula
C34H65N3O2
Exact Mass
Calculate m/z
547.507677
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]

References

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

String Representations

InChiKey (Click to copy)
IHMUWFNGVXNPJR-QQFOGAIFSA-N
InChi (Click to copy)
InChI=1S/C34H65N3O2/c1-24(2)10-8-11-25(3)28-12-13-29-27-22-31(37-21-9-20-36-19-7-6-18-35)34(39)23-26(38)14-17-33(34,5)30(27)15-16-32(28,29)4/h24-31,36-39H,6-23,35H2,1-5H3/t25-,26+,27+,28-,29+,30+,31-,32-,33-,34+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H](NCCCNCCCCN)[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]

Other Databases

PubChem CID
44598469

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 597.90
Topological Polar Surface Area 90.54
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 7.87
Molar Refractivity 166.98

Admin

Created at
1st Sep 2023
Updated at
1st Sep 2023