LIPID MAPS

Structure Database (LMSD)

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Common Name

Latimerol

Systematic Name

5α-Cholestane-3β,7α,12α,26,27-pentol

Synonyms

LM ID

LMST04030009

Formula

C₂₇H₄₈O₅

Exact Mass

Calculate m/z

452.350175

Sum Composition

ST 27:0;O5

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Latimeria chalumnae (#7897)

Bile salts of the coelacanth, Latimeria chalumnae.,
J Lipid Res, 1984

Pubmed ID: 6530590

String Representations

InChiKey (Click to copy)

JNMALBXXJSWZQY-CDVBXDGBSA-N

InChi (Click to copy)

InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(CO)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]2([H])C[C@@H](O)C1

Other Databases

LIPIDBANK ID

BBA0311

PubChem CID

5284188

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings 0

Rotatable Bonds 7

Van der Waals Molecular Volume 470.17

Topological Polar Surface Area 101.15

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 5

logP 4.78

Molar Refractivity 127.20

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Created at

Updated at

4th Feb 2021