Structure Database (LMSD)

Common Name
Certonardosterol H
Systematic Name
26,27-dinor-24-methyl-5α-cholest-22E-en-3β,6α,15β,25-tetrol
Synonyms
LM ID
LMST01031204
Formula
C26H44O4
Exact Mass
Calculate m/z
420.32396
Sum Composition
ST 26:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Certonardoa semiregularis (#60563)
Asteroidea (#7588)
Bioactive sterols from the starfish Certonardoa semiregularis.,
J Nat Prod, 2003
Pubmed ID: 12662097

String Representations

InChiKey (Click to copy)
OJUYKMCASYNMLF-ODJGDKCGSA-N
InChi (Click to copy)
InChI=1S/C26H44O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-24,27-30H,7-14H2,1-4H3/b6-5+/t15?,16-,17+,18-,19+,20-,21-,22+,23-,24-,25-,26-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/C(C)CO)C[C@@H](O)[C@@]4([H])[C@]3([H])C[C@H](O)[C@@]2([H])C[C@@H](O)C1

Other Databases

PubChem CID
21629551

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 441.44
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 4.91
Molar Refractivity 120.58

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Created at
15th Jul 2021
Updated at
15th Jul 2021