Structure Database (LMSD)

Systematic Name
3β-Hydroxy-24-norchol-5-en-23-oic acid
Synonyms
LM ID
LMST04060032
Status
Active
Exact Mass
Calculate m/z
360.266445
Formula
C23H36O3
Abbrev
ST 23:2;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C23 bile acids, alcohols, and derivatives [ST0406]

String Representations

InChiKey (Click to copy)
XAFQBISUIKGUJZ-IRJIZISJSA-N
InChi (Click to copy)
InChI=1S/C23H36O3/c1-14(12-21(25)26)18-6-7-19-17-5-4-15-13-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h4,14,16-20,24H,5-13H2,1-3H3,(H,25,26)/t14-,16+,17+,18-,19+,20+,22+,23-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC(O)=O)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Euryspongia (#2636866)
Demospongiae (#6042)
Isolation and absolute configuration of new bioactive marine steroids from Euryspongia n. sp.,
Steroids, 2005
Pubmed ID: 16081116

Other Databases

PubChem CID
11574067

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings
Rotatable Bonds 3
Van der Waals Molecular Volume 378.11
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.32
Molar Refractivity 103.13

Admin

Created at
28th Jan 2022
Updated at
28th Jan 2022