Structure Database (LMSD)
Systematic Name
3β,5α,9α-Trihydroxy-(22E,24R)-23-methyl-ergosta-7,22-dien-6-one
Synonyms
LM ID
LMST01031330
Formula
Exact Mass
Calculate m/z
458.339611
Sum Composition
Status
Curated
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Lentinula edodes
(#5353)
Agaricomycetes
(#155619)
Sterol constituents from five edible mushrooms,
Chem Pharm Bull, 1998
Chem Pharm Bull, 1998
DOI:
10.1248/cpb.46.944
String Representations
InChiKey (Click to copy)
MRERMGPPCLQIPD-ZLRVESLVSA-N
InChi (Click to copy)
InChI=1S/C29H46O4/c1-17(2)20(5)18(3)14-19(4)22-8-9-23-24-15-25(31)29(33)16-21(30)10-11-27(29,7)28(24,32)13-12-26(22,23)6/h14-15,17,19-23,30,32-33H,8-13,16H2,1-7H3/b18-14+/t19-,20-,21+,22-,23+,26-,27-,28-,29+/m1/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)/C=C(\C)/[C@H](C)C(C)C)[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
488.06
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
6.07
Molar Refractivity
132.97
Admin
Created at
5th Oct 2023
Updated at
5th Oct 2023