Dataset

Pregnanetriol

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N108631_D0B8 contains the MS2 mass spectrum of Pregnanetriol with the InChIkey SCPADBBISMMJAW-UHHUKTEYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1
SMILES C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O
InChI Key SCPADBBISMMJAW-UHHUKTEYSA-N
Molecular Formula C21H36O3
Exact Mass 336.266 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N108631_D0B8
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:37:31.074200
MetadataModified 2025-02-08T18:47:11.327842
MetadataPublished 2022-04-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1878246 ChEMBL
C14680 KEGG Ligand
J217.212G Nikkaji
34464 ChEBI
101967 PubChem
1098-45-9 ACToR
PD151308 ProbesDrugs
30512460 eMolecules
531095 eMolecules
ZINC000004721995 ZINC
SCHEMBL607860 SureChEMBL
43822S61TB FDA SRS
The data in this table is sourced from UniChem at EBI.