Structure Database (LMSD)

Common Name
Menellsteroid F
Systematic Name
Cholest-24-ene-3β,5α,6β,11β-tetraol
Synonyms
LM ID
LMST01010491
Formula
C27H46O4
Exact Mass
Calculate m/z
434.33961
Sum Composition
ST 27:1;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)
VRUIMLWPEVMXGZ-GJTDYMMHSA-N
InChi (Click to copy)
InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3/t17-,18+,19+,20-,21+,22+,23-,24-,25-,26-,27+/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)CC/C=C(\C)/C)CC[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID
163114570

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 458.74
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.59
Molar Refractivity 125.34

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