Structure Database (LMSD)

H HO O OH H
Systematic Name
5α,6α-epoxy-23-demethylgorgosta-8(14)-ene-3β,7α-diol
Synonyms
LM ID
LMST01060048
Formula
C29H46O3
Exact Mass
Calculate m/z
442.344695
Sum Composition
ST 29:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
PVZADIAJWOYZDW-SISQHYFISA-N
InChi (Click to copy)
InChI=1S/C29H46O3/c1-15(2)16(3)19-13-20(19)17(4)21-7-8-22-24-23(10-11-27(21,22)5)28(6)12-9-18(30)14-29(28)26(32-29)25(24)31/h15-21,23,25-26,30-31H,7-14H2,1-6H3/t16-,17-,18+,19-,20-,21-,23+,25+,26+,27-,28-,29+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@H](C)[C@H]5C[C@@H]5[C@H](C)C(C)C)CCC4=C3[C@H](O)[C@@H]3O[C@@]32C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pinnigorgia (#308461)
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

Other Databases

PubChem CID
132529869

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 459.83
Topological Polar Surface Area 52.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.88
Molar Refractivity 128.97

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