Structure Database (LMSD)

Common Name
Ehrensteroid C
Systematic Name
11α-acetoxy-23R,24R-dimethylcholesta-17(20)E-en-3β,5α,6β-triol
Synonyms
LM ID
LMST01031217
Formula
C31H52O5
Exact Mass
Calculate m/z
504.381475
Sum Composition
ST 30:2;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

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

String Representations

InChiKey (Click to copy)
WGKZZGPDSHANHX-CTBPMCDISA-N
InChi (Click to copy)
InChI=1S/C31H52O5/c1-17(2)20(5)18(3)13-19(4)24-9-10-25-23-14-27(34)31(35)15-22(33)11-12-30(31,8)28(23)26(36-21(6)32)16-29(24,25)7/h17-18,20,22-23,25-28,33-35H,9-16H2,1-8H3/b24-19+/t18-,20-,22+,23+,25+,26-,27-,28-,29-,30-,31+/m1/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(=C(/C)\C[C@@H](C)[C@H](C)C(C)C)/[C@@]4(C)C[C@@H](OC(C)=O)[C@]3([H])[C@@]12C

Other Databases

PubChem CID
171120126

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 534.09
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.80
Molar Refractivity 144.05

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