Structure Database (LMSD)

H H OH OH HO OH
Systematic Name
Ergosta-7,22-diene-3β,5α,6α,9α-tetrol
Synonyms
LM ID
LMST01031333
Formula
C28H46O4
Exact Mass
Calculate m/z
446.33961
Sum Composition
ST 28:2;O4
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)
NYMHFYDQBMRBMB-VGYMNWRNSA-N
InChi (Click to copy)
InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24-,25+,26+,27+,28-/m0/s1
SMILES (Click to copy)
C12=C[C@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1(O)CC[C@@]1(C)[C@@]2([H])CC[C@@]1([C@H](C)/C=C/[C@H](C)C(C)C)[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lentinula edodes (#5353)
Agaricomycetes (#155619)
Sterol constituents from five edible mushrooms,
Chem Pharm Bull, 1998

Other Databases

PubChem CID
10671064

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 473.40
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.76
Molar Refractivity 129.86

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Created at
5th Oct 2023
Updated at
5th Oct 2023