Dataset

N-palmitoyl-D-erythro-sphinganine

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N104031_187B contains the MS2 mass spectrum of N-palmitoyl-D-erythro-sphinganine with the InChIkey GCGTXOVNNFGTPQ-JHOUSYSJSA-N.

Chemical Info

InChI	InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1
SMILES	CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O
InChI Key	GCGTXOVNNFGTPQ-JHOUSYSJSA-N
Molecular Formula	C34H69NO3
Exact Mass	539.528 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N104031_187B
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:29:44.639314
MetadataModified	2024-01-11T09:29:44.832192
MetadataPublished	2022-04-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
5283572	PubChem
J525.219I	Nikkaji
SCHEMBL1479054	SureChEMBL
242172	Brenda
60074438	NMRShiftDB
PD076139	ProbesDrugs
67042	ChEBI
6721717	eMolecules
15531612	PubChem: Thomson Pharma
5966-29-0	ACToR
SLM:000000562	SwissLipids
LMSP02020001	LipidMaps
DTXSID80415274	EPA CompTox Dashboard
ZINC000040165426	ZINC
MTBLC67042	Metabolights
HMDB0011760	Human Metabolome Database
128128	Brenda
67042	Rhea
35691	Brenda
The data in this table is sourced from UniChem at EBI.