Structure Database (LMSD)

Common Name
Subergorgiaol J
Systematic Name
3,8β-dihydroxy-9,10-seco-1,3,5(10)-cholestatrien-9-one
Synonyms
LM ID
LMST03020693
Formula
Exact Mass
Calculate m/z
414.313395
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Subergorgia rubra (#1440973)
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

String Representations

InChiKey (Click to copy)
YCZMZMGNNVVQRI-JOZPJMQLSA-N
InChi (Click to copy)
InChI=1S/C27H42O3/c1-18(2)7-6-8-20(4)23-11-12-24-26(23,5)15-14-25(29)27(24,30)16-13-21-17-22(28)10-9-19(21)3/h9-10,17-18,20,23-24,28,30H,6-8,11-16H2,1-5H3/t20-,23-,24-,26-,27-/m1/s1
SMILES (Click to copy)
C1=C(C)C(CC[C@@]2(O)[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC2=O)[C@]([H])(C)CCCC(C)C)=CC(O)=C1

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 443.49
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.51
Molar Refractivity 123.04

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Created at
16th Feb 2022
Updated at
16th Feb 2022