Structure Database (LMSD)

H H H OH OH HO H OH
Common Name
Lobophysterol D
Systematic Name
Gorgostan-3β,5α,6β,12α-tetraol
Synonyms
LM ID
LMST01060034
Formula
C30H52O4
Exact Mass
Calculate m/z
476.38656
Sum Composition
ST 30:1;O4
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)
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

Other Databases

PubChem CID
171120458

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

Admin

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