Structure Database (LMSD)

Common Name
Hyrtiosterol
Systematic Name
4α-methyl-5α-cholest-22E,24(28)-dien-2α,3α,8β,11β-tetraol
Synonyms
LM ID
LMST01031254
Formula
C29H48O4
Exact Mass
Calculate m/z
460.35526
Sum Composition
ST 29:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Hyrtios (#2642121)
Demospongiae (#6042)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
Pubmed ID: 35031429

String Representations

InChiKey (Click to copy)
KGGHMZWSJHYAPD-ODSJBIEFSA-N
InChi (Click to copy)
InChI=1S/C29H48O4/c1-16(2)17(3)8-9-18(4)20-10-11-24-27(20,6)15-23(31)26-28(7)14-22(30)25(32)19(5)21(28)12-13-29(24,26)33/h8-9,16,18-26,30-33H,3,10-15H2,1-2,4-7H3/b9-8+/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@@H](O)C[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/C(=C)C(C)C)CC[C@@]4([H])[C@]3(O)CC[C@@]2([H])[C@H](C)[C@H](O)[C@@H]1O

Other Databases

PubChem CID
11363169

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 490.70
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.86
Molar Refractivity 134.34

Admin

Created at
7th Feb 2022
Updated at
7th Feb 2022