Structure Database (LMSD)

Common Name
Inokosterone 20,22-acetonide
Systematic Name
20S,22R-acetonide-2β,3β,14α-trihydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010607
Formula
C30H48O7
Exact Mass
Calculate m/z
520.340005
Sum Composition
ST 30:3;O7
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
Leuzea (#145816)
Magnoliopsida (#3398)
Additional minor ecdysteroid components of Leuzea carthamoides.,
Steroids, 2008
Pubmed ID: 18243263

String Representations

InChiKey (Click to copy)
SFPZTLYGGVFTEJ-HMDHKIHQSA-N
InChi (Click to copy)
InChI=1S/C30H48O7/c1-17(16-31)7-8-25-29(6,37-26(2,3)36-25)24-10-12-30(35)19-13-21(32)20-14-22(33)23(34)15-27(20,4)18(19)9-11-28(24,30)5/h13,17-18,20,22-25,31,33-35H,7-12,14-16H2,1-6H3/t17?,18-,20-,22+,23-,24-,25+,27+,28+,29+,30+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@]1(OC(C)(C)O[C@@H]1CCC(C)CO)C)[H])=O

Other Databases

PubChem CID
101851581

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 522.01
Topological Polar Surface Area 120.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 5.51
Molar Refractivity 141.93

Admin

Created at
14th Dec 2023
Updated at
14th Dec 2023