Structure Database (LMSD)

Common Name
Hyousterone A
Systematic Name
2α,3α,14α,25-tetrahydroxy-cholest-4,7-dien-6-one
Synonyms
LM ID
LMST01010549
Formula
C27H42O5
Exact Mass
Calculate m/z
446.303225
Sum Composition
ST 27:3;O5
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
Synoicum adareanum (#562745)
Ascidiacea (#7713)
Ecdysteroids from the Antarctic tunicate Synoicum adareanum.,
J Nat Prod, 2007
Pubmed ID: 18039009

String Representations

InChiKey (Click to copy)
HRSCYVHZLUCLNT-YQCUPPGQSA-N
InChi (Click to copy)
InChI=1S/C27H42O5/c1-16(7-6-10-24(2,3)31)17-9-12-27(32)19-13-21(28)20-14-22(29)23(30)15-25(20,4)18(19)8-11-26(17,27)5/h13-14,16-18,22-23,29-32H,6-12,15H2,1-5H3/t16-,17-,18+,22+,23-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)C(C(=O)C=C3[C@]2([H])CC[C@@]2(C)[C@@]3(O)CC[C@]2([H])[C@@H](CCCC(O)(C)C)C)=C[C@H](O)[C@@H]1O

Other Databases

PubChem CID
24762990

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 462.25
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.83
Molar Refractivity 125.78

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Created at
12th May 2023
Updated at
12th May 2023