Structure Database (LMSD)

Common Name
3-O-acetylhyrtiosterol
Systematic Name
3β-acetoxy-4α-methyl-5α-cholest-22E,24(28)-dien-2β,8β,11β-triol
Synonyms
LM ID
LMST01031253
Formula
C31H50O5
Exact Mass
Calculate m/z
502.365825
Sum Composition
ST 31:3;O5
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
Dendronephthya gigantea (#151771)
Anthozoa (#6101)
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)
XJTNAVBFPRMDCX-SLMMZEKESA-N
InChi (Click to copy)
InChI=1S/C31H50O5/c1-17(2)18(3)9-10-19(4)22-11-12-26-29(22,7)16-25(34)28-30(8)15-24(33)27(36-21(6)32)20(5)23(30)13-14-31(26,28)35/h9-10,17,19-20,22-28,33-35H,3,11-16H2,1-2,4-8H3/b10-9+/t19-,20+,22-,23+,24+,25+,26-,27-,28-,29-,30+,31-/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](OC(C)=O)[C@H]1O

Other Databases

PubChem CID
163115327

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 531.45
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.43
Molar Refractivity 143.89

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