LIPID MAPS

Structure Database (LMSD)

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Systematic Name

5β-Cholestane-3α,7α,24,26-tetrol

Synonyms

LM ID

LMST04030023

Formula

C₂₇H₄₈O₄

Exact Mass

Calculate m/z

436.35526

Sum Composition

ST 27:0;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

KOHAQNVGTABZFS-ZUMVMERMSA-N

InChi (Click to copy)

InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,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)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

HMDB ID

HMDB0062417

CHEBI ID

48731

LIPIDBANK ID

BBA0331

PubChem CID

5284199

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 461.38

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 5.53

Molar Refractivity 125.29

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