LIPID MAPS

Structure Database (LMSD)

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Common Name

Certonardosterol A

Systematic Name

(25S)-24-methylene-5α-cholestan-3β,4β,6α,8β,15β,26-hexol

Synonyms

LM ID

LMST01031199

Formula

C₂₈H₄₈O₆

Exact Mass

Calculate m/z

480.34509

Sum Composition

ST 28:1;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

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)

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

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