LIPID MAPS

Structure Database (LMSD)

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Systematic Name

7α-Hydroxy-5β-cholestan-3-one

Synonyms

LM ID

LMST04030112

Formula

C₂₇H₄₆O₂

Exact Mass

Calculate m/z

402.34978

Sum Composition

ST 27:1;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

HWOOALPDOJHOPO-YREUSXKVSA-N

InChi (Click to copy)

InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19+,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(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])CC(=O)C1

Other Databases

KEGG ID

C05451

HMDB ID

HMDB06892

CHEBI ID

2290

LIPIDBANK ID

BBA0438

PubChem CID

5284270

SwissLipids ID

SLM:000485677

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 441.16

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 6.93

Molar Refractivity 119.98

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