Dataset

Demissidine

This MassBank record with Accession MSBNK-Fiocruz-FIO00042 contains the MS2 mass spectrum of Demissidine with the InChIkey JALVTHFTYRPDMB-HRRTYWNUSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
SMILES C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C
InChI Key JALVTHFTYRPDMB-HRRTYWNUSA-N
Molecular Formula C27H45NO
Exact Mass 399.350 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00042
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:35:14.942635
MetadataModified 2024-01-11T16:35:15.126775
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL2683829 SureChEMBL
VG66W0726Y FDA SRS
CHEMBL2165408 ChEMBL
101379 PubChem
J12.041C Nikkaji
166814 ChEBI
ZINC000028539649 ZINC
LMST01150001 LipidMaps
The data in this table is sourced from UniChem at EBI.