Structure Database (LMSD)

H H H H H HO OH OH O O
Systematic Name
25-acetoxy-ergosta-3β,5α,6β-triol
Synonyms
LM ID
LMST01031059
Formula
C30H52O5
Exact Mass
Calculate m/z
492.381475
Sum Composition
ST 30:1;O5
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)
NTYRSMDNACWFJE-GCYJJEFRSA-N
InChi (Click to copy)
InChI=1S/C30H52O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-26,32-34H,8-17H2,1-7H3/t18-,19+,21+,22+,23-,24+,25+,26-,28-,29-,30+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](C)C(OC(=O)C)(C)C)CC[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lobophytum pauciflorum (#205096)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

CHEBI ID
183537
PubChem CID
14034721

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 519.43
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.63
Molar Refractivity 139.53

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Created at
-
Updated at
27th May 2021