LIPID MAPS

Structure Database (LMSD)

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Systematic Name

stigmast-25-en-3β-ol

Synonyms

LM ID

LMST01040135

Formula

C₂₉H₅₀O

Exact Mass

Calculate m/z

414.386165

Sum Composition

ST 29:1;O

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)

KLBGJWZOEBVXJL-HRJGVYIJSA-N

InChi (Click to copy)

InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h20-27,30H,2,7-18H2,1,3-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@H](CC)C(C)=C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1

Other Databases

CHEBI ID

173019

LIPIDBANK ID

SST9120

PubChem CID

6321371

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 466.97

Topological Polar Surface Area 20.23

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 1

logP 8.31

Molar Refractivity 128.73

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