Dataset

n-Hexadecanoyl Coenzyme A, Hexadecanoyl coenzyme A, Palmitoyl coenzyme A lithium salt, Palmitoyl-CoA

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS031907 contains the MS2 mass spectrum of n-Hexadecanoyl Coenzyme A, Hexadecanoyl coenzyme A, Palmitoyl coenzyme A lithium salt, Palmitoyl-CoA with the InChIkey MNBKLUUYKPBKDU-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)
SMILES	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
InChI Key	MNBKLUUYKPBKDU-UHFFFAOYSA-N
Molecular Formula	C37H66N7O17P3S
Exact Mass	1005.960 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS031907
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T21:07:40.148818
MetadataModified	2024-01-11T21:07:40.328125
MetadataPublished	2009-02-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
PD015558	ProbesDrugs
986	PubChem
60023364	NMRShiftDB
SCHEMBL11940280	SureChEMBL
The data in this table is sourced from UniChem at EBI.