LIPID MAPS

Structure Database (LMSD)

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Systematic Name

7β-Hydroxycholest-4-en-3-one

Synonyms

LM ID

LMST04030126

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

Classification

String Representations

InChiKey (Click to copy)

IOIZWEJGGCZDOL-BXLWXSRCSA-N

InChi (Click to copy)

InChI=1S/C27H44O2/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/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])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])[C@@H](O)CC2=CC(=O)C1

Other Databases

LIPIDBANK ID

BBA0452

PubChem CID

5284280

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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