Structure Database (LMSD)

Systematic Name
5β,6β-Epoxygorgostan-1α,3β,11α,12β-tetrol
Synonyms
LM ID
LMST01060020
Status
Active
Exact Mass
Calculate m/z
490.365825
Formula
C30H50O5
Abbrev
ST 30:2;O5
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
ZNZIZALIUCWDDC-JOXRXJOKSA-N
InChi (Click to copy)
InChI=1S/C30H50O5/c1-14(2)16(4)27(5)13-21(27)15(3)19-8-9-20-18-11-23-30(35-23)12-17(31)10-22(32)29(30,7)24(18)25(33)26(34)28(19,20)6/h14-26,31-34H,8-13H2,1-7H3/t15-,16+,17-,18-,19+,20-,21+,22-,23+,24+,25-,26+,27+,28+,29+,30+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)[C@]2(C)[C@@]3([H])[C@H](O)[C@@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H]5C[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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Isis hippuris (#1074818)
Anthozoa (#6101)
The structure and absolute configuration of the marine sterol gorgosterol.,
J Am Chem Soc, 1970
Pubmed ID: 5432671

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 6
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 497.35
Topological Polar Surface Area 93.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.72
Molar Refractivity 137.34

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Created at
31st Jan 2021
Updated at
31st Jan 2021