Structure Database (LMSD)
Systematic Name
24-methylene-5β,6β-epoxy-cholest-5-en-3β,19-diol
Synonyms
LM ID
LMST01031068
Formula
Exact Mass
Calculate m/z
430.344695
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
Lobophytum
(#205095)
Anthozoa
(#6101)
Marine Sterols,
Nat Prod Rep, 1991
Nat Prod Rep, 1991
DOI:
10.1039/NP9910800465
String Representations
InChiKey (Click to copy)
YKYRSLZEPGSBBI-NBLWQJQZSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25-28(31-25)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h17,19-25,29-30H,3,6-16H2,1-2,4-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+,28-/m1/s1
SMILES (Click to copy)
[C@]12(C[C@H]3O[C@@]43C[C@@H](O)CC[C@]4(CO)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H])[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
5
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
454.89
Topological Polar Surface Area
52.99
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.88
Molar Refractivity
126.53
Admin
Created at
-
Updated at
27th May 2021