LIPID MAPS

Structure Database (LMSD)

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Common Name

alpha-Trichechol

Systematic Name

5β-Cholestane-3α,6β,7α,25,26-pentol

Synonyms

LM ID

LMST04030003

Formula

C₂₇H₄₈O₅

Exact Mass

Calculate m/z

452.350175

Sum Composition

ST 27:0;O5

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

WLAXYIXLDQTVJE-JGXBBTQFSA-N

InChi (Click to copy)

InChI=1S/C27H48O5/c1-16(6-5-11-25(2,32)15-28)18-7-8-19-22-20(10-13-26(18,19)3)27(4)12-9-17(29)14-21(27)23(30)24(22)31/h16-24,28-32H,5-15H2,1-4H3/t16-,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)CCCC(O)(C)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]2([H])C[C@H](O)C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Trichechus manatus latirostris (#127582)

Mammalia (#40674)

Bile salts of the West Indian manatee, Trichechus manatus latirostris: novel bile alcohol sulfates and absence of bile acids.,
J Lipid Res, 1988

Pubmed ID: 3392467

Other Databases

LIPIDBANK ID

BBA0305

PubChem CID

195120

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 470.17

Topological Polar Surface Area 101.15

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 5

logP 4.93

Molar Refractivity 127.27

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Created at

Updated at

31st May 2022