Structure Database (LMSD)

Systematic Name
3α,12β,14α,20S,25-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010623
Formula
C27H44O6
Exact Mass
Calculate m/z
464.31379
Sum Composition
ST 27:2;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Helleborus niger (#171896)
Magnoliopsida (#3398)
Steroidal constituents in the whole plants of Helleborus niger and their cytotoxic activity in vitro.,
Phytochemistry, 2024
Pubmed ID: 39260588

String Representations

InChiKey (Click to copy)
DQDGVCJBZFOCSZ-XZXCFXDYSA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-23(2,31)9-6-10-25(4,32)21-8-12-27(33)18-14-20(29)19-13-16(28)7-11-24(19,3)17(18)15-22(30)26(21,27)5/h14,16-17,19,21-22,28,30-33H,6-13,15H2,1-5H3/t16-,17+,19+,21-,22-,24-,25+,26+,27-/m1/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)CCCC(O)(C)C)[H])=O

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 473.68
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.32
Molar Refractivity 127.77

Admin

Created at
18th Oct 2024
Updated at
18th Oct 2024