Structure Database (LMSD)

Common Name
beta-Cortolic acid
Systematic Name
3α,11β,17α,20β-tetrahydroxy-21-oic acid
Synonyms
  • 5beta-pregnane-3alpha,11beta,17alpha,20beta-tetrol-21-oic acid
LM ID
LMST02030303
Formula
C21H34O6
Exact Mass
Calculate m/z
382.23554
Sum Composition
ST 21:1;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Studies in the biotransformation of cortisol to the cortoic acids in man. II. The central role of tetrahydrocortisol and tetrahydrocortisone as intermediates.,
J Clin Endocrinol Metab, 1977
Pubmed ID: 849978

String Representations

InChiKey (Click to copy)
OLMLRNWYSYNMBM-RIEHMIHFSA-N
InChi (Click to copy)
InChI=1S/C21H34O6/c1-19-7-5-12(22)9-11(19)3-4-13-14-6-8-21(27,17(24)18(25)26)20(14,2)10-15(23)16(13)19/h11-17,22-24,27H,3-10H2,1-2H3,(H,25,26)/t11-,12-,13+,14+,15+,16-,17-,19+,20+,21+/m1/s1
SMILES (Click to copy)
C1C[C@@H](O)C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@](O)([C@@H](C(O)=O)O)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]12C

Other Databases

PubChem CID
162665

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 372.52
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 2.68
Molar Refractivity 99.76

Admin

Created at
7th Mar 2023
Updated at
7th Mar 2023