Structure Database (LMSD)
Systematic Name
4α-carboxy-4β-methyl-5α-cholesta-8-en-3β-ol
Synonyms
LM ID
LMST01010227
Formula
Exact Mass
Calculate m/z
444.360345
Sum Composition
Status
Curated
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
GLCDBDRQLZKKOJ-LJAIZBFVSA-N
InChi (Click to copy)
InChI=1S/C29H48O3/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/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1
SMILES (Click to copy)
C12CC[C@@]3([H])[C@](C)(C(=O)O)[C@@H](O)CC[C@]3(C)C=1CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
481.91
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
7.52
Molar Refractivity
130.76
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Created at
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Updated at
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