Structure Database (LMSD)
Systematic Name
4α-Formyl-5α-cholesta-8,24-dien-3β-ol
Synonyms
LM ID
LMST01010226
Formula
Exact Mass
Calculate m/z
412.33413
Sum Composition
Status
Active
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)
ZLQSSFNCEUGGJF-NUESBDPTSA-N
InChi (Click to copy)
InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1
SMILES (Click to copy)
C12CC[C@@]3([H])[C@H](C=O)[C@@H](O)CC[C@]3(C)C=1CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC/C=C(\C)/C)CC[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
453.18
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.16
Molar Refractivity
124.55
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Created at
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Updated at
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