LIPID MAPS

Structure Database (LMSD)

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Common Name

Certonardosterol J

Systematic Name

(24S,25R)-23,24-dimethyl-5α-cholest-22E-en-3β,6α,15β,26-tetrol

Synonyms

LM ID

LMST01031206

Formula

C₂₉H₅₀O₄

Exact Mass

Calculate m/z

462.37091

Sum Composition

ST 29:1;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)

GEUZMMXOSWUBAU-XWKDZGFSSA-N

InChi (Click to copy)

InChI=1S/C29H50O4/c1-16(19(4)18(3)15-30)11-17(2)23-14-26(33)27-21-13-25(32)24-12-20(31)7-9-28(24,5)22(21)8-10-29(23,27)6/h11,17-27,30-33H,7-10,12-15H2,1-6H3/b16-11+/t17-,18+,19+,20+,21-,22+,23-,24-,25+,26-,27-,28-,29-/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@H](C)[C@@H](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

21629553

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 493.34

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 5.94

Molar Refractivity 134.36

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Created at

15th Jul 2021

Updated at