Structure Database (LMSD)
Common Name
Marthasterone
Systematic Name
3β,6α-dihydroxy-5α-cholesta-9(11),24-dien-23-one
Synonyms
LM ID
LMST01010346
Formula
Exact Mass
Calculate m/z
414.313395
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Marthasterone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JMTGPYQQNHOZAL-GNGILNPGSA-N
InChi (Click to copy)
InChI=1S/C27H42O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,12,17-18,20-22,24-25,28,30H,6-8,10-11,13-15H2,1-5H3/t17-,18+,20+,21-,22+,24-,25+,26-,27-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])([C@@H](O)C[C@]3([H])C2=CC[C@@]2(C)[C@@]3([H])CC[C@]2([H])[C@@H](CC(=O)/C=C(/C)\C)C)C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Marthasterias glacialis
(#7609)
Asteroidea
(#7588)
Marine steroids. 1. Structures of the principal aglycones from the saponins of the starfish, Marthasterias glacialis.,
J Chem Soc Perkin 1, 1973
J Chem Soc Perkin 1, 1973
Pubmed ID:
4796434
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
444.67
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.03
Molar Refractivity
121.83
Admin
Created at
-
Updated at
1st Mar 2021