Structure Database (LMSD)

Systematic Name
(25S)-3-oxo-12β-acetoxy-cholest-1,4-dien-26-oic acid
Synonyms
LM ID
LMST04030214
Formula
C30H44O5
Exact Mass
Calculate m/z
484.318875
Sum Composition
ST 30:5;O5
Status
Curated
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)
HTRZGRPKCAYFKM-IDLGMLDDSA-N
InChi (Click to copy)
InChI=1S/C30H44O5/c1-18(7-6-8-19(2)28(33)34)25-11-12-26-24-10-9-21-15-23(32)13-14-29(21,4)27(24)16-22(30(25,26)5)17-35-20(3)31/h13-15,18-19,22,24-27H,6-12,16-17H2,1-5H3,(H,33,34)/t18-,19+,22+,24+,25-,26+,27+,29+,30-/m1/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C[C@@H](COC(=O)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
168740
PubChem CID
52931548

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 508.87
Topological Polar Surface Area 80.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 6.51
Molar Refractivity 135.92

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Updated at
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