Structure Database (LMSD)

Common Name
Marthasterone
Systematic Name
3β,6α-dihydroxy-5α-cholesta-9(11),24-dien-23-one
Synonyms
LM ID
LMST01010346
Formula
C27H42O3
Exact Mass
Calculate m/z
414.313395
Sum Composition
ST 27:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

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
Pubmed ID: 4796434

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

Other Databases

PubChem CID
189100

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

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Created at
-
Updated at
1st Mar 2021