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CHEBI:136374 - 1-(6-[3]-ladderanehexanyl)-2-(8-[3]-ladderaneoctanyl)-sn-glycero-3-phosphocholine

ChEBI IDCHEBI:136374
ChEBI Name1-(6-[3]-ladderanehexanyl)-2-(8-[3]-ladderaneoctanyl)-sn-glycero-3-phosphocholine
Stars
ASCII Name1-(6-[3]-ladderanehexanyl)-2-(8-[3]-ladderaneoctanyl)-sn-glycero-3-phosphocholine
DefinitionA 1,2-dialkyl-sn-glycero-3-phosphocholine in which the 1- and 2- alkyl groups are specified as [3]-ladderanehexanyl and [3]-ladderaneoctanyl respectively.
Last Modified18 January 2018
Submittermwilliams
DownloadsMolfile
FormulaC46H80NO6P
Net Charge0
Average Mass774.121
Monoisotopic Mass773.57233
SMILES[H][C@@](COCCCCCCC1CCC2C(C1)C1C3CCC3C21)(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21
InChIInChI=1S/C46H80NO6P/c1-47(2,3)24-27-52-54(48,49)53-31-34(30-50-25-12-9-7-11-15-33-17-19-40-42(29-33)46-38-23-21-36(38)44(40)46)51-26-13-8-5-4-6-10-14-32-16-18-39-41(28-32)45-37-22-20-35(37)43(39)45/h32-46H,4-31H2,1-3H3/t32?,33?,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?/m1/s1
InChIKeyQQEHCXNZXKPTRM-NRVURWKZSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
- PubMed (27635669)
- MetaboLights (MTBLS364)
Roles Classification
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
1-(6-[3]-ladderanehexanyl)-2-(8-[3]-ladderaneoctanyl)-sn-glycero-3-phosphocholine (CHEBI:136374) has role human xenobiotic metabolite (CHEBI:76967)
1-(6-[3]-ladderanehexanyl)-2-(8-[3]-ladderaneoctanyl)-sn-glycero-3-phosphocholine (CHEBI:136374) is a 1,2-dialkyl-sn-glycero-3-phosphocholine (CHEBI:72807)
IUPAC Name 
(2R)-3-{[6-(tetracyclo[6.4.0.02,7.03,6]dodecan-10-yl)hexyl]oxy}-2-{[8-(tetracyclo[6.4.0.02,7.03,6]dodecan-10-yl)octyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
Manual XrefsDatabases
LMGP01040090LIPID MAPS