Structure Database (LMSD)

Common Name
7alpha,25-dihydroxycholestenone
Systematic Name
7α,25-Dihydroxycholest-4-en-3-one
Synonyms
LM ID
LMST04030107
Formula
C27H44O3
Exact Mass
Calculate m/z
416.329045
Sum Composition
ST 27:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

Reactions

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Reactions graph legend

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

Other Databases

KEGG ID
C17332
HMDB ID
HMDB0060425
CHEBI ID
81013
LIPIDBANK ID
BBA0433
PubChem CID
5284267
SwissLipids ID
SLM:000501050

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

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Created at
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Updated at
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