Structure Database (LMSD)

Systematic Name
ergosta-7,22E-dien-3β,5α,6β,9α,14α,25-hexol
Synonyms
  • (22E,24R)-3β,5α,6β,9α,14α,25-hexhydroxyergosta-7,22-diene
LM ID
LMST01031156
Formula
C28H46O6
Exact Mass
Calculate m/z
478.32944
Sum Composition
ST 28:2;O6
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
Conocybe siliginea (#373326)
Agaricomycetes (#155619)
Two highly oxygenated Ergosterols from cultures of the Basidiomycete Conocybe siliginea.,
Nat Prod Res, 2019
Pubmed ID: 30580694

String Representations

InChiKey (Click to copy)
WUGVEUQPAGDHKP-NOORCJTRSA-N
InChi (Click to copy)
InChI=1S/C28H46O6/c1-17(7-8-18(2)23(3,4)31)20-10-12-26(32)21-15-22(30)28(34)16-19(29)9-11-25(28,6)27(21,33)14-13-24(20,26)5/h7-8,15,17-20,22,29-34H,9-14,16H2,1-6H3/b8-7+/t17-,18+,19+,20-,22-,24-,25-,26-,27-,28+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3(O)CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(O)(C)C)CC[C@@]4(O)C3=C[C@@H](O)[C@@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID
171120149

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 490.98
Topological Polar Surface Area 121.38
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 6
logP 4.56
Molar Refractivity 133.81

Admin

Created at
26th Aug 2020
Updated at
26th Aug 2020