Structure Database (LMSD)

HO H H H OH HO
Common Name
Subergorgiaol E
Systematic Name
9,10-seco-1,3,5(10)-stigmastatrien-3,8β,9α-triol
Synonyms
LM ID
LMST03040005
Formula
C29H48O3
Exact Mass
Calculate m/z
444.360345
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D5 and derivatives [ST0304]

String Representations

InChiKey (Click to copy)
VUUNZLAMQXIGII-HYFHUQNUSA-N
InChi (Click to copy)
InChI=1S/C29H48O3/c1-7-22(19(2)3)10-8-21(5)25-12-13-26-28(25,6)16-15-27(31)29(26,32)17-14-23-18-24(30)11-9-20(23)4/h9,11,18-19,21-22,25-27,30-32H,7-8,10,12-17H2,1-6H3/t21-,22-,25-,26-,27-,28-,29-/m1/s1
SMILES (Click to copy)
C1=C(C)C(CC[C@@]2(O)[C@]3([H])CC[C@@]([H])([C@@]3(C)CC[C@H]2O)[C@]([H])(C)CC[C@@H](CC)C(C)C)=CC(O)=C1

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

Other Databases

PubChem CID
101909946

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 480.73
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 7.22
Molar Refractivity 133.72

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