Structure Database (LMSD)

H H H H H HO OH OH O OH O
Systematic Name
6β-acetoxy-24-methylcholestan-3β,5α,22R,24-tetrol
Synonyms
LM ID
LMST01031065
Formula
C30H52O6
Exact Mass
Calculate m/z
508.37639
Sum Composition
ST 30:1;O6
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)
DSWIQYPNVUWDSX-HRVLZDRUSA-N
InChi (Click to copy)
InChI=1S/C30H52O6/c1-17(2)29(7,34)16-25(33)18(3)22-8-9-23-21-14-26(36-19(4)31)30(35)15-20(32)10-13-28(30,6)24(21)11-12-27(22,23)5/h17-18,20-26,32-35H,8-16H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26+,27+,28+,29?,30-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H](O)CC(O)(C)C(C)C)CC[C@@]4([H])[C@]3([H])C[C@@H](OC(C)=O)[C@@]2(O)C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asterospicularia randalli (#205092)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

CHEBI ID
176867
PubChem CID
126048

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 528.22
Topological Polar Surface Area 107.22
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.89
Molar Refractivity 141.43

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Created at
-
Updated at
27th May 2021