Structure Database (LMSD)
Common Name
7alpha,25-dihydroxycholestenone
Systematic Name
7α,25-Dihydroxycholest-4-en-3-one
Synonyms
LM ID
LMST04030107
Formula
Exact Mass
Calculate m/z
416.329045
Sum Composition
Status
Active
3D model of 7alpha,25-dihydroxycholestenone
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)
POUKDTOWHPHYQU-HENOKILYSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h15,17,20-24,29-30H,6-14,16H2,1-5H3/t17-,20-,21+,22+,23-,24+,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(O)(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
BBA0433
PubChem CID
SwissLipids ID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
447.31
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.26
Molar Refractivity
121.93
Reactions
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Created at
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Updated at
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