LIPID MAPS

Structure Database (LMSD)

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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

Main

Classification

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

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

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