Structure Database (LMSD)

H H O OH O H H
Common Name
(25S)-Delta(4)-dafachronic acid
Systematic Name
(25S)-3-oxocholest-4-en-26-oic acid
Synonyms
LM ID
LMST04030221
Formula
C27H42O3
Exact Mass
Calculate m/z
414.313395
Sum Composition
ST 27:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
PSXQJZDFWDKBIP-KMPPVSSLSA-N
InChi (Click to copy)
InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1CC(=O)C=C2CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCC[C@H](C)C(=O)O)CC[C@]13[H]

References

Other Databases

CHEBI ID
71560
PubChem CID
16734910
SwissLipids ID
SLM:000000139

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 444.67
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.66
Molar Refractivity 120.01

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Created at
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Updated at
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