Structure Database (LMSD)

Common Name
Lobophysterol D
Systematic Name
Gorgostan-3β,5α,6β,12α-tetraol
Synonyms
LM ID
LMST01060034
Status
Active
Exact Mass
Calculate m/z
476.38656
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
FQRVYQKVENRSNI-COZHLPQQSA-N
InChi (Click to copy)
InChI=1S/C30H52O4/c1-16(2)18(4)27(5)15-24(27)17(3)21-8-9-22-20-12-26(33)30(34)14-19(31)10-11-28(30,6)23(20)13-25(32)29(21,22)7/h16-26,31-34H,8-15H2,1-7H3/t17-,18+,19-,20-,21+,22-,23-,24+,25-,26+,27+,28+,29+,30-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)[C@H](O)C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Lobophytum (#2646099)
Anthozoa (#6101)
Cytotoxic polyhydroxylated steroids from the South China Sea soft coral Lobophytum sp.,
Steroids, 2019
Pubmed ID: 30513321
Sarcophyton ehrenbergi (#358800)
Anthozoa (#6101)
Polyhydroxylated steroids from the Vietnamese soft coral Sarcophyton ehrenbergi.,
Steroids, 2021
Pubmed ID: 34662651

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 500.92
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 6.16
Molar Refractivity 136.89

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Created at
25th Oct 2021
Updated at
25th Oct 2021