Structure Database (LMSD)

Common Name
4beta-methyl-zymosterol-4alpha-carboxylic acid
Systematic Name
3β-hydroxy-4-methyl-5α-cholesta-8,24-diene-4α-carboxylic acid
Synonyms
LM ID
LMST01010388
Status
Active
Exact Mass
Calculate m/z
442.344695
Formula
Abbrev


Download as...
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)
MYWAIWDQTCHPTH-LJAIZBFVSA-N
InChi (Click to copy)
InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@@](C)(C(O)=O)[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CC/C=C(/C)\C)CC[C@]13[H]

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 479.27
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.44
Molar Refractivity 130.74

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Created at
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Updated at
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