LIPID MAPS

Structure Database (LMSD)

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Common Name

Certonardosterol E

Systematic Name

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

Synonyms

LM ID

LMST01031203

Formula

C₂₈H₄₈O₄

Exact Mass

Calculate m/z

448.35526

Sum Composition

ST 28:1;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

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)

KZKDLDINCJUKQF-VJZHZRKVSA-N

InChi (Click to copy)

InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h17-26,29-32H,1,6-15H2,2-5H3/t17-,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([H])C[C@@H](O)[C@@]2([H])C[C@@H](O)C1

Other Databases

PubChem CID

21629548

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 476.04

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 5.69

Molar Refractivity 129.82

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Created at

15th Jul 2021

Updated at