LIPID MAPS

Structure Database (LMSD)

Systematic Name

4α,14α-dimethyl-24-methylene-cholest-9(11)-en-3β-ol

Synonyms

LM ID

LMST01030106

Status

Active

Exact Mass

Calculate m/z

426.386165

Formula

C₃₀H₅₀O

Abbrev

ST 30:2;O

Show lipids differing only in stereochemistry/bond geometry

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MDLMOL SDF CSV TSV

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)

FPGXQODNUNHTTC-OTTZFBRQSA-N

InChi (Click to copy)

InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h14,19,21-24,26-27,31H,3,9-13,15-18H2,1-2,4-8H3/t21-,22+,23-,24+,26-,27+,28+,29-,30+/m1/s1

SMILES (Click to copy)

C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(C)C)CC[C@@]4(C)[C@]3([H])CC[C@@]2([H])[C@H](C)[C@@H](O)C1

References

Other Databases

LIPIDBANK ID

SST9109

PubChem CID

5283648

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 481.63

Topological Polar Surface Area 20.23

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 1

logP 8.48

Molar Refractivity 133.25

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