Structure Database (LMSD)

Common Name
25-Hydroxy-atrotosterone A
Systematic Name
2β,3β,11α,14α,20,22R,25-heptahydroxy-24R-methyl-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010426
Formula
C28H46O8
Exact Mass
Calculate m/z
510.31927
Sum Composition
ST 28:2;O8
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)
FSNRQNKYLJDXMZ-PAVCVWLKSA-N
InChi (Click to copy)
InChI=1S/C28H46O8/c1-14(24(2,3)34)9-22(33)27(6,35)21-7-8-28(36)16-11-17(29)15-10-18(30)19(31)12-25(15,4)23(16)20(32)13-26(21,28)5/h11,14-15,18-23,30-36H,7-10,12-13H2,1-6H3/t14-,15+,18-,19+,20-,21+,22-,23-,25+,26-,27-,28-/m1/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](O)C[C@@H](C)C(O)(C)C)C)([H])[C@]21C

Other Databases

PubChem CID
163040075

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 508.56
Topological Polar Surface Area 158.68
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 8
logP 3.08
Molar Refractivity 136.12

Admin

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