Structure Database (LMSD)

H H HO H H H O
Common Name
7-oxoGorgosterol
Systematic Name
7-oxo-gorgost-5-en-3β-ol
Synonyms
  • (22R,23R,24R)-7-oxo-22,23-methylene-23,24-dimethylcholest-5-en-3beta-ol
LM ID
LMST01060044
Formula
C30H48O2
Exact Mass
Calculate m/z
440.36543
Sum Composition
ST 30:3;O2
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)
YOBUUVKKHAMVQE-DBAAXSSLSA-N
InChi (Click to copy)
InChI=1S/C30H48O2/c1-17(2)19(4)30(7)16-25(30)18(3)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(31)14-20(28)15-26(27)32/h15,17-19,21-25,27,31H,8-14,16H2,1-7H3/t18-,19+,21-,22+,23-,24-,25+,27-,28-,29+,30+/m0/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@]5(C)[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])C(=O)C=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia (#51814)
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
163115850

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 478.06
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.35
Molar Refractivity 131.48

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Created at
7th Feb 2022
Updated at
7th Feb 2022