Structure Database (LMSD)

Common Name
Certonardosterol A
Systematic Name
(25S)-24-methylene-5α-cholestan-3β,4β,6α,8β,15β,26-hexol
Synonyms
LM ID
LMST01031199
Status
Active
Exact Mass
Calculate m/z
480.34509
Formula
C28H48O6
Abbrev
ST 28:1;O6
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
ASXJPYBLHOPGBL-SEIPZOKNSA-N
InChi (Click to copy)
InChI=1S/C28H48O6/c1-15(17(3)14-29)6-7-16(2)18-12-20(31)25-26(18,4)11-9-22-27(5)10-8-19(30)24(33)23(27)21(32)13-28(22,25)34/h16-25,29-34H,1,6-14H2,2-5H3/t16-,17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)[C@@H](CO)C)C[C@@H](O)[C@@]4([H])[C@]3(O)C[C@H](O)[C@@]2([H])[C@@H](O)[C@@H](O)C1

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

Other Databases

PubChem CID
21629544

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 493.62
Topological Polar Surface Area 121.38
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 6
logP 4.35
Molar Refractivity 133.69

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