LIPID MAPS

Structure Database (LMSD)

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Common Name

Certonardosterol K

Systematic Name

26-nor-24-methyl-5α-cholest-22E-en-3β,4,6α,8β,15β,26-hexol

Synonyms

LM ID

LMST01031207

Formula

C₂₇H₄₆O₆

Exact Mass

Calculate m/z

466.32944

Sum Composition

ST 27:1;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ZKQPZFSHMMPNLV-GSCPQUABSA-N

InChi (Click to copy)

InChI=1S/C27H46O6/c1-15(9-12-28)5-6-16(2)17-13-19(30)24-25(17,3)11-8-21-26(4)10-7-18(29)23(32)22(26)20(31)14-27(21,24)33/h5-6,15-24,28-33H,7-14H2,1-4H3/b6-5+/t15?,16-,17-,18+,19-,20+,21-,22+,23?,24-,25-,26-,27+/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)CCO)C[C@@H](O)[C@@]4([H])[C@]3(O)C[C@H](O)[C@@]2([H])C(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

101238377

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 476.32

Topological Polar Surface Area 121.38

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 6

logP 3.96

Molar Refractivity 129.07

Admin

Created at

15th Jul 2021

Updated at