Structure Database (LMSD)

Common Name
Inokosterone 26-acetate
Systematic Name
26-acetoxy-2β,3β,14α,20R,22R-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010606
Formula
C29H46O8
Exact Mass
Calculate m/z
522.31927
Sum Composition
ST 29:3;O8
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
Serratula coronata (#143210)
Magnoliopsida (#3398)
[Isolation of the moulting hormones of insects from Achyranthis radix].,
Yakugaku Zasshi, 1967
Pubmed ID: 6069381

String Representations

InChiKey (Click to copy)
FARFYWFUAMLBAX-MXBZYAQHSA-N
InChi (Click to copy)
InChI=1S/C29H46O8/c1-16(15-37-17(2)30)6-7-25(34)28(5,35)24-9-11-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,3)18(19)8-10-27(24,29)4/h12,16,18,20,22-25,32-36H,6-11,13-15H2,1-5H3/t16?,18-,20-,22+,23-,24-,25+,26+,27+,28+,29+/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@](O)(C)[C@H](O)CCC(C)COC(C)=O)[H])=O

Other Databases

PubChem CID
171117807

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 523.22
Topological Polar Surface Area 144.52
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 4.00
Molar Refractivity 139.15

Admin

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