Structure Database (LMSD)

Common Name
Hyousterone D
Systematic Name
2α,3α,9α,14β,25-pentahydroxy-cholest-4,7-dien-6-one
Synonyms
LM ID
LMST01010551
Formula
C27H42O6
Exact Mass
Calculate m/z
462.29814
Sum Composition
ST 27:3;O6
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)
FTLSNJYQNPACDY-BBAZIBAGSA-N
InChi (Click to copy)
InChI=1S/C27H42O6/c1-16(7-6-9-23(2,3)31)17-8-10-26(32)22-14-19(28)18-13-20(29)21(30)15-25(18,5)27(22,33)12-11-24(17,26)4/h13-14,16-17,20-21,29-33H,6-12,15H2,1-5H3/t16-,17-,20+,21-,24-,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)C(C(=O)C=C3[C@]2(O)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
24763070

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 471.04
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.24
Molar Refractivity 127.75

Admin

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