Structure Database (LMSD)

Common Name
Menellsteroid H
Systematic Name
24-nor-cholest-22(E)-ene-3β,5α=α,6β,11β-tetraol
Synonyms
LM ID
LMST01010492
Formula
C26H44O4
Exact Mass
Calculate m/z
420.32396
Sum Composition
ST 26:1;O4
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
Menella (#287932)
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)
QMODJTQILWQZRU-LMYGTGLHSA-N
InChi (Click to copy)
InChI=1S/C26H44O4/c1-15(2)6-7-16(3)19-8-9-20-18-12-22(29)26(30)13-17(27)10-11-25(26,5)23(18)21(28)14-24(19,20)4/h6-7,15-23,27-30H,8-14H2,1-5H3/b7-6+/t16-,17+,18+,19-,20+,21+,22-,23-,24-,25-,26+/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)CC[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)C1

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings
Rotatable Bonds 3
Van der Waals Molecular Volume 441.44
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.06
Molar Refractivity 120.65

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