Structure Database (LMSD)

Common Name
5beta,6beta-epoxygorgosterol
Systematic Name
5β,6β-epoxy-gorgostan-3β-ol
Synonyms
LM ID
LMST01060046
Formula
C30H50O2
Exact Mass
Calculate m/z
442.381081
Sum Composition
ST 30:2;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Gorgosterols and derivatives [ST0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia leptoclados (#668447)
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)
ZRWLBRBRWRVLBZ-VWNOJXIKSA-N
InChi (Click to copy)
InChI=1S/C30H50O2/c1-17(2)19(4)28(6)16-25(28)18(3)22-8-9-23-21-14-26-30(32-26)15-20(31)10-13-29(30,7)24(21)11-12-27(22,23)5/h17-26,31H,8-16H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@H](C)[C@@]5([H])C[C@]5(C)[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])C[C@H]3O[C@]32C[C@@H](O)C1

Other Databases

PubChem CID
163116328

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 470.98
Topological Polar Surface Area 32.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.95
Molar Refractivity 131.64

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Created at
14th Feb 2022
Updated at
14th Feb 2022