Structure Database (LMSD)
Systematic Name
24-methylene-cholest-5-en-3β,23S-diol
Synonyms
- Ergosta-5, 24(28)-diene-3beta, 23S-diol
LM ID
LMST01031106
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
Litophyton erectum
(#1176642)
Anthozoa
(#6101)
Marine natural products.,
Nat Prod Rep, 2011
Nat Prod Rep, 2011
Pubmed ID:
21152619
Heynea trijuga
(#1495524)
Magnoliopsida
(#3398)
A new ergostane derivative from the leaves of Heynea trijuga Roxburgh.,
Nat Prod Res, 2021
Nat Prod Res, 2021
Pubmed ID:
31951483
String Representations
InChiKey (Click to copy)
NMTGDMNIHVGVNP-UVDVHAOQSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-17(2)19(4)26(30)15-18(3)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-18,21-26,29-30H,4,8-16H2,1-3,5-6H3/t18-,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])C[C@H](O)C(=C)C(C)C)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
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
-
Updated at
15th Oct 2021