Dataset

N-palmitoyl-D-erythro-sphinganine

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N104044_C0B4 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_N104044_C0B4
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:31:44.862352
MetadataModified	2024-01-11T09:31:45.063718
MetadataPublished	2022-04-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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