Structure Database (LMSD)

H OH H OH OH OH HO HO H O
Common Name
15-hydroxyponasterone A
Systematic Name
2β,3β,14α,15β,20,22R-hexahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010546
Formula
C27H44O7
Exact Mass
Calculate m/z
480.308705
Sum Composition
ST 27:2;O7
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)
DJGJBKOKVVFGFR-IMLUKNQASA-N
InChi (Click to copy)
InChI=1S/C27H44O7/c1-14(2)6-7-22(31)26(5,33)21-12-23(32)27(34)16-10-18(28)17-11-19(29)20(30)13-24(17,3)15(16)8-9-25(21,27)4/h10,14-15,17,19-23,29-34H,6-9,11-13H2,1-5H3/t15-,17-,19+,20-,21-,22+,23+,24+,25+,26+,27-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(C(=O)C=C3[C@]2([H])CC[C@@]2(C)[C@@]3(O)[C@H](O)C[C@]2([H])[C@]([C@H](O)CCC(C)C)(O)C)C[C@@H](O)[C@H]1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhaponticum carthamoides (#362630)
Magnoliopsida (#3398)
Additional minor ecdysteroid components of Leuzea carthamoides.,
Steroids, 2008
Pubmed ID: 18243263

Other Databases

PubChem CID
101851582

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 482.47
Topological Polar Surface Area 138.45
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 7
logP 3.43
Molar Refractivity 129.60

Admin

Created at
12th May 2023
Updated at
17th May 2023