CHEBI:231126 - PG(a-25:0/LTE4)

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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 PG(a-25:0/LTE4)
ChEBI ID CHEBI:231126
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C54H98NO13PS
Net Charge 0
Average Mass 1032.410
Monoisotopic Mass 1031.64965
InChI InChI=1S/C54H98NO13PS/c1-4-6-7-8-9-10-11-21-24-27-30-33-38-51(50(58)37-35-39-52(59)60)70-45-49(55)54(62)68-48(44-67-69(63,64)66-42-47(57)41-56)43-65-53(61)40-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-36-46(3)5-2/h9-10,21,24,27,30,33,38,46-51,56-58H,4-8,11-20,22-23,25-26,28-29,31-32,34-37,39-45,55H2,1-3H3,(H,59,60)(H,63,64)/b10-9-,24-21-,30-27+,38-33+/t46?,47-,48+,49-,50-,51+/m0/s1
InChIKey YNRHUGPKSWILDF-XPUXNRHLSA-N
SMILES S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC)C[C@H](N)C(O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(CC)C)COP(OC[C@@H](O)CO)(O)=O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing PG(a-25:0/LTE4) (CHEBI:231126) is a leukotriene (CHEBI:25029)
IUPAC Name
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(22-methyltetracosanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Manual Xrefs Databases
117225503 ChemSpider
HMDB0270979 HMDB
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