Structure Database (LMSD)

Common Name
Menellsteroid E
Systematic Name
1β,3β,5α,11β-tetrahydroxycholestan-6-one
Synonyms
LM ID
LMST01010490
Formula
C27H46O5
Exact Mass
Calculate m/z
450.334525
Sum Composition
ST 27:1;O5
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)
VHCYJFKVLONIKQ-QVGUAEFPSA-N
InChi (Click to copy)
InChI=1S/C27H46O5/c1-15(2)7-6-8-16(3)19-9-10-20-18-12-23(31)27(32)13-17(28)11-22(30)26(27,5)24(18)21(29)14-25(19,20)4/h15-22,24,28-30,32H,6-14H2,1-5H3/t16-,17+,18+,19-,20+,21+,22-,24-,25-,26-,27+/m1/s1
SMILES (Click to copy)
[C@H]1(O)[C@]2(C)[C@@]3([H])[C@@H](O)C[C@]4(C)[C@@]([H])([C@H](C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])CC(=O)[C@@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID
163114385

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 467.53
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.85
Molar Refractivity 125.75

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