Structure Database (LMSD)

Common Name
Turkesterone 22-acetate
Systematic Name
22β-acetoxy-2β,3β,11α,14α,20,25-hexahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010424
Formula
C29H46O9
Exact Mass
Calculate m/z
538.314185
Sum Composition
ST 29:3;O9
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
Ajuga (#38595)
Magnoliopsida (#3398)
The minor ecdysteroids from Ajuga turkestanica.,
Phytochem Anal, 2015
Pubmed ID: 25953625

String Representations

InChiKey (Click to copy)
JSZPYTWGCGPQIT-MWPSDTLYSA-N
InChi (Click to copy)
InChI=1S/C29H46O9/c1-15(30)38-23(8-9-25(2,3)35)28(6,36)22-7-10-29(37)17-12-18(31)16-11-19(32)20(33)13-26(16,4)24(17)21(34)14-27(22,29)5/h12,16,19-24,32-37H,7-11,13-14H2,1-6H3/t16-,19+,20-,21+,22-,23+,24+,26-,27+,28+,29+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]([C@H](O)C[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)[C@H](OC(C)=O)CCC(O)(C)C)C)([H])[C@]21C

Other Databases

PubChem CID
171121338

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 532.01
Topological Polar Surface Area 164.75
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 3.40
Molar Refractivity 141.12

Admin

Created at
30th Nov 2020
Updated at
30th Nov 2020