Structure Database (LMSD)

Common Name
Michosterol B
Systematic Name
Synonyms
LM ID
LMST01031257
Formula
C31H52O7
Exact Mass
Calculate m/z
536.371305
Sum Composition
ST 31:2;O7
Status
Curated
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
Lobophytum (#205095)
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)
UOFXQDRLLWOZKL-OZUCIETCSA-N
InChi (Click to copy)
InChI=1S/C31H52O7/c1-17(19(3)28(5,6)37-20(4)32)13-18(2)27-25(38-36)15-24-22-14-26(34)31(35)16-21(33)9-12-30(31,8)23(22)10-11-29(24,27)7/h17,19,21-26,33-36H,9-16H2,1-8H3/b27-18-/t17-,19+,21+,22-,23+,24+,25+,26+,29+,30-,31-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)/C(=C(\C[C@@H](C)[C@H](C)C(OC(C)=O)(C)C)/C)/[C@@H](OO)C[C@@]4([H])[C@]3([H])C[C@H](O)[C@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID
163114062

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 551.67
Topological Polar Surface Area 116.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 6.87
Molar Refractivity 147.38

Admin

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