Structure Database (LMSD)

Systematic Name
3β,5α,9α-Trihydroxy-ergosta-7-en-6-one
Synonyms
LM ID
LMST01031331
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

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
Lentinula edodes (#5353)
Agaricomycetes (#155619)
Sterol constituents from five edible mushrooms,
Chem Pharm Bull, 1998

String Representations

InChiKey (Click to copy)
WNCDXWLLIJDSNA-ZFZPKPCHSA-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/h15,17-22,29,31-32H,7-14,16H2,1-6H3/t18-,19+,20-,21+,22-,25+,26+,27+,28-/m0/s1
SMILES (Click to copy)
C12=CC(=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)CC[C@H](C)C(C)C)[H]

Other Databases

PubChem CID
10813289

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 473.40
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.90
Molar Refractivity 128.45

Admin

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