Structure Database (LMSD)

Common Name
23-demethylgorgosterol
Systematic Name
23-demethylgorgost-5-en-3β-ol
Synonyms
LM ID
LMST01060007
Status
Active
Exact Mass
Calculate m/z
412.370515
Formula
C29H48O
Abbrev
ST 29:2;O
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)
CMQUZVIEHACIBO-GELRKQERSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-17(2)18(3)23-16-24(23)19(4)25-9-10-26-22-8-7-20-15-21(30)11-13-28(20,5)27(22)12-14-29(25,26)6/h7,17-19,21-27,30H,8-16H2,1-6H3/t18-,19-,21+,22+,23-,24-,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)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Symbiodinium microadriaticum (#2951)
Dinophyceae (#2864)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID
52931414

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 454.61
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.78
Molar Refractivity 126.47

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Updated at
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