Structure Database (LMSD)

OH H OH H HO H O
Common Name
Ehrensteroid D
Systematic Name
16α-methoxy-23R,24R-dimethylcholesta-17(20)E-en-3β,5α,6β-triol
Synonyms
LM ID
LMST01031218
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]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
OTAXHEKGJGMOJG-ZGRGKABFSA-N
InChi (Click to copy)
InChI=1S/C30H52O4/c1-17(2)20(5)18(3)13-19(4)27-25(34-8)15-24-22-14-26(32)30(33)16-21(31)9-12-29(30,7)23(22)10-11-28(24,27)6/h17-18,20-26,31-33H,9-16H2,1-8H3/b27-19+/t18-,20-,21+,22-,23+,24+,25-,26-,28+,29-,30+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)[C@H](O)C[C@@]3([H])[C@]4([H])C[C@@H](OC)/C(=C(/C)\C[C@@H](C)[C@H](C)C(C)C)/[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sarcophyton ehrenbergi (#358800)
Anthozoa (#6101)
Polyhydroxylated steroids from the Vietnamese soft coral Sarcophyton ehrenbergi.,
Steroids, 2021
Pubmed ID: 34662651

Other Databases

PubChem CID
171120127

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 510.64
Topological Polar Surface Area 69.92
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.88
Molar Refractivity 139.29

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