Structure Database (LMSD)
Systematic Name
24-methylene-ergosta-5-en-3β,7α-diol
Synonyms
LM ID
LMST01031178
Formula
Exact Mass
Calculate m/z
414.34978
Sum Composition
Status
Active
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
Aphanamixis polystachya
(#201010)
Magnoliopsida
(#3398)
Daturmetesides A-E, five new ergostane-type C28 sterols from the leaves of Datura metel L.,
Steroids, 2020
Steroids, 2020
Pubmed ID:
31982422
Pseudobersama mossambicensis
(#356277)
Magnoliopsida
(#3398)
Bioactive ergost-5-ene-3 beta, 7 alpha-diol derivatives from Pseudobersama mossambicensis.,
J Nat Prod, 1992
J Nat Prod, 1992
Pubmed ID:
1479381
String Representations
InChiKey (Click to copy)
OIBDKISTMGYAJC-JEPZXVLISA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-17,19,21-26,29-30H,3,7-15H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25-,26+,27+,28-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C=C2C[C@@H](O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
455.82
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.10
Molar Refractivity
125.99
Admin
Created at
10th Jun 2021
Updated at
10th Jun 2021