Structure Database (LMSD)
Systematic Name
4α-carboxy-5α-cholesta-8-en-3β-ol
Synonyms
LM ID
LMST01010228
Formula
Exact Mass
Calculate m/z
430.344695
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)
RODBXVVNKJCWQR-GSQAGGHASA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1
SMILES (Click to copy)
C12CC[C@@]3([H])[C@H](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
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
464.61
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
7.13
Molar Refractivity
126.14
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Created at
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Updated at
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