LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Chimaerol

Systematic Name

5α-Cholestane-3α,7α,12α,24,26-pentol

Synonyms

LM ID

LMST04030017

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)

CPKBPCHJXMSTOE-GEQXBJOASA-N

InChi (Click to copy)

InChI=1S/C27H48O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/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])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)C(C)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]2([H])C[C@H](O)C1

References

Other Databases

LIPIDBANK ID

BBA0325

PubChem CID

5284195

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 4.78

Molar Refractivity 127.20

Admin

Created at

Updated at