Structure Database (LMSD)

Systematic Name
4α,24-Dimethyl-5α-cholesta-22Z-ene-3β,8β,11β,12α-tetraol
Synonyms
LM ID
LMST01031252
Formula
C29H50O4
Exact Mass
Calculate m/z
462.37091
Sum Composition
ST 29:1;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 Litophyton (#2641924)
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)
FOGMBFNGZYWDLG-PFTIMLJGSA-N
InChi (Click to copy)
InChI=1S/C29H50O4/c1-16(2)17(3)8-9-18(4)20-10-11-23-28(20,7)26(32)24(31)25-27(6)14-13-22(30)19(5)21(27)12-15-29(23,25)33/h8-9,16-26,30-33H,10-15H2,1-7H3/b9-8-/t17?,18-,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@H](O)[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)C1

Other Databases

PubChem CID
132529880

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 493.34
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.94
Molar Refractivity 134.36

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