Dataset

5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL

This MassBank record with Accession MSBNK-BGC_Munich-RP026703 contains the MS2 mass spectrum of 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL with the InChIkey DKPMWHFRUGMUKF-KWXDGCAGSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI Key DKPMWHFRUGMUKF-KWXDGCAGSA-N
Molecular Formula C24H40O5
Exact Mass 408.288 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-BGC_Munich-RP026703
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:32:11.231065
MetadataModified 2025-02-08T21:14:49.201567
MetadataPublished 2017-10-27
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134135 Brenda
J15.782A Nikkaji
CB3141135 ChemicalBook
81244 ChEBI
LMST04010064 LipidMaps
C17649 KEGG Ligand
2H5H0Q47FL FDA SRS
93659 Brenda
ZINC000040164303 ZINC
MTBLC81244 Metabolights
17418571 PubChem: Thomson Pharma
92805 PubChem
SCHEMBL4128132 SureChEMBL
547-75-1 ACToR
60026029 NMRShiftDB
PD057569 ProbesDrugs
CHEMBL1908063 ChEMBL
The data in this table is sourced from UniChem at EBI.