Structure Database (LMSD)
Common Name
7alpha-Hydroxy-4-cholesten-3-one
Systematic Name
7α-Hydroxycholest-4-en-3-one
Synonyms
LM ID
LMST04030123
Formula
Exact Mass
Calculate m/z
400.33413
Sum Composition
Status
Active
3D model of 7alpha-Hydroxy-4-cholesten-3-one
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
IOIZWEJGGCZDOL-RQDYSCIWSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2=CC(=O)C1
References
Other Databases
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0449
PubChem CID
SwissLipids ID
Cayman ID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
438.52
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.85
Molar Refractivity
119.95
Reactions
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Created at
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Updated at
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