Structure Database (LMSD)

Common Name
Suberoretisteroid E
Systematic Name
(3S,5S,16S,20R,22R,24S)-16,24:20,24-diepoxycholest-6-ene-3,5,22,25-tetrol 22-acetate
Synonyms
  • 22R-acetoxy-16beta,24:20,24-diepoxychol-est-6-ene-3beta,5alpha,25-triol
LM ID
LMST01010497
Formula
C29H44O7
Exact Mass
Calculate m/z
504.308705
Sum Composition
ST 29:4;O7
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Subergorgia (#328235)
Anthozoa (#6101)
Suberoretisteroids A–E, Five New Uncommon Polyoxygenated Steroid 24-Ketals from the Hainan Gorgonian Suberogorgia reticulata,
Helv Chim Acta, 2005

String Representations

InChiKey (Click to copy)
LIOOOIBKTVOKMO-KBIWYFCZSA-N
InChi (Click to copy)
InChI=1S/C29H44O7/c1-16(30)34-22-15-29(24(2,3)32)35-21-13-20-18-8-12-28(33)14-17(31)7-11-26(28,5)19(18)9-10-25(20,4)23(21)27(22,6)36-29/h8,12,17-23,31-33H,7,9-11,13-15H2,1-6H3/t17-,18+,19-,20-,21-,22+,23-,25-,26+,27-,28+,29-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)C=C[C@@]3([H])[C@]4([H])C[C@@H]5O[C@@]6(C(O)(C)C)C[C@@H](OC(=O)C)[C@](C)(O6)[C@@H]5[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
12135211

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 6
Aromatic Rings
Rotatable Bonds 3
Van der Waals Molecular Volume 492.35
Topological Polar Surface Area 109.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.49
Molar Refractivity 135.12

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Created at
8th Feb 2022
Updated at
8th Feb 2022