Dataset

delta7-Dafachronic acid

This MassBank record with Accession MSBNK-BGC_Munich-RP010811 contains the MS2 mass spectrum of delta7-Dafachronic acid with the InChIkey SQTAVUCHOVVOFD-GAMFLDECSA-N.

Chemical Info

molecular Image
InChI 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/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18?,19+,22-,23+,24+,26+,27-/m1/s1
SMILES C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key SQTAVUCHOVVOFD-GAMFLDECSA-N
Molecular Formula C27H42O3
Exact Mass 414.313 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-RP010811
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:31:45.131791
MetadataModified 2025-02-09T08:45:50.893614
MetadataPublished 2017-11-29
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
78699 ChEBI
J2.306.928H Nikkaji
MTBLC78699 Metabolights
86289629 PubChem
The data in this table is sourced from UniChem at EBI.