Structure Database (LMSD)

Systematic Name
(25S)-3-oxo-cholest-1,4-dien-26-oic acid
Synonyms
LM ID
LMST04030213
Formula
C28H42O3
Exact Mass
Calculate m/z
426.313395
Sum Composition
ST 28:4;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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Paraminabea (#361171)
Anthozoa (#6101)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619

String Representations

InChiKey (Click to copy)
RFEZENMTQWRBKP-OQXXJURASA-N
InChi (Click to copy)
InChI=1S/C28H42O3/c1-17(7-6-8-18(2)26(30)31)23-11-12-24-22-10-9-20-16-21(29)13-14-27(20,4)25(22)15-19(3)28(23,24)5/h13-14,16-19,22-25H,6-12,15H2,1-5H3,(H,30,31)/t17-,18+,19-,22+,23-,24+,25+,27+,28-/m1/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C[C@@H](C)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC[C@H](C)C(O)=O)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
168144
PubChem CID
52931547

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 459.33
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.68
Molar Refractivity 124.47

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