Structure Database (LMSD)

Common Name
(22E,24R)-ergosta-7,22-dien-3beta,5alpha-dihydroxy-6beta-yl oleate
Systematic Name
3β,5α,dihydroxy-24R-methyl-cholest-7,22E-dien-3β-yl (9Z-octadecenoate)
Synonyms
LM ID
LMST01031148
Formula
C46H78O4
Exact Mass
Calculate m/z
694.59001
Sum Composition
ST 46:4;O4
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
Tricholomopsis rutilans (#151294)
Agaricomycetes (#155619)
Two new steryl esters from the basidiomycete Tricholomopsis rutilans.,
Steroids, 2005
Pubmed ID: 15631869

String Representations

InChiKey (Click to copy)
XEMBVLIEIXDXDY-WIBAKRLDSA-N
InChi (Click to copy)
InChI=1S/C46H78O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h15-16,24-25,32,34-37,39-42,47,49H,8-14,17-23,26-31,33H2,1-7H3/b16-15-,25-24+/t35-,36+,37-,39+,40-,41-,42+,44+,45+,46-/m0/s1
SMILES (Click to copy)
C(O[C@@H]1C=C2[C@]3([H])CC[C@]([H])([C@@](C)([H])/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@]2([H])[C@@]2(C)CC[C@H](O)C[C@@]21O)(=O)CCCCCCC/C=C\CCCCCCCC

Other Databases

PubChem CID
21580601

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 4
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 779.52
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 12.94
Molar Refractivity 211.22

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Created at
30th Jun 2020
Updated at
30th Jun 2020