Structure Database (LMSD)

Systematic Name
3α,7α,12α-trihydroxy-27-nor-5β-cholestan-24-one
Synonyms
LM ID
LMST04020001
Formula
Exact Mass
Calculate m/z
420.32396
Sum Composition
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
AAOYRDOLIWFRIW-MKRBMIMYSA-N
InChi (Click to copy)
InChI=1S/C26H44O4/c1-5-17(27)7-6-15(2)19-8-9-20-24-21(14-23(30)26(19,20)4)25(3)11-10-18(28)12-16(25)13-22(24)29/h15-16,18-24,28-30H,5-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)CC)CC[C@@]21[H])[H]

References

Other Databases

CHEBI ID
LIPIDBANK ID
BBA0318
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 441.44
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.20
Molar Refractivity 119.24

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Created at
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Updated at
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