LIPID MAPS

Structure Database (LMSD)

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Systematic Name

12α-Hydroxycholest-4-en-3-one

Synonyms

LM ID

LMST04030124

Formula

C₂₇H₄₄O₂

Exact Mass

Calculate m/z

400.33413

Sum Composition

ST 27:2;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

VTZDBZNFJBPONO-OAKHZPDASA-N

InChi (Click to copy)

InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)24(21)16-25(29)27(22,23)5/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,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(C)C)CC[C@@]4([H])[C@]3([H])CCC2=CC(=O)C1

References

Other Databases

CHEBI ID

186958

LIPIDBANK ID

BBA0450

PubChem CID

5284278

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 438.52

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 6.85

Molar Refractivity 119.95

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