CHEBI:228441 - C-12 NBD-dihydro-ceramide

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name C-12 NBD-dihydro-ceramide
ChEBI ID CHEBI:228441
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H63N5O6
Net Charge 0
Average Mass 661.929
Monoisotopic Mass 661.47783
InChI InChI=1S/C36H63N5O6/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-33(43)31(29-42)38-34(44)25-22-19-16-13-11-14-17-20-23-28-37-30-26-27-32(41(45)46)36-35(30)39-47-40-36/h26-27,31,33,37,42-43H,2-25,28-29H2,1H3,(H,38,44)/t31-,33+/m0/s1
InChIKey STPDREBSVHTICB-CQTOTRCISA-N
SMILES O[C@H](CCCCCCCCCCCCCCC)[C@@H](NC(=O)CCCCCCCCCCCNC=1C2=NON=C2C([N+]([O-])=O)=CC1)CO
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: MetaboLights Study
ChEBI Ontology
Outgoing C-12 NBD-dihydro-ceramide (CHEBI:228441) is a benzoxadiazole (CHEBI:46829)
IUPAC Name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
Manual Xref Database
22906218 ChemSpider
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