Structure Database (LMSD)

Common Name
Inokosterone
Systematic Name
2β,3β,14α,20R,22R,26-hexahydroxy-5β-cholest-7-en-6-one
Synonyms
  • Calinecdysone A
LM ID
LMST01010604
Formula
C27H44O7
Exact Mass
Calculate m/z
480.308705
Sum Composition
ST 27:2;O7
Status
Curated
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
Achyranthes bidentata (#384659)
Magnoliopsida (#3398)
[Isolation of the moulting hormones of insects from Achyranthis radix].,
Yakugaku Zasshi, 1967
Pubmed ID: 6069381

String Representations

InChiKey (Click to copy)
JQNVCUBPURTQPQ-XDWLXSIGSA-N
InChi (Click to copy)
InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15?,16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/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)CO)[H])=O

Other Databases

PubChem CID
5458789

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 6
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

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