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
Formula
C29H46O3
Exact Mass
Calculate m/z
442.344695
Sum Composition
ST 29:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

Reactions

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Reactions graph legend

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]

Other Databases

HMDB ID
HMDB0062383
CHEBI ID
50591
PubChem CID
22298938
SwissLipids ID
SLM:000000315
PDB ID
4D8

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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