CHEBI:230368 - PI(16:2(9Z,12Z)/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 PI(16:2(9Z,12Z)/LTE4)
ChEBI ID CHEBI:230368
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H80NO16PS
Net Charge 0
Average Mass 990.190
Monoisotopic Mass 989.49354
InChI InChI=1S/C48H80NO16PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-41(53)62-33-36(34-63-66(60,61)65-47-45(57)43(55)42(54)44(56)46(47)58)64-48(59)37(49)35-67-39(38(50)29-28-31-40(51)52)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,12-15,18,20,22,24,26,30,36-39,42-47,50,54-58H,3-6,8,10-11,16-17,19,21,23,25,27-29,31-35,49H2,1-2H3,(H,51,52)(H,60,61)/b9-7-,14-12-,15-13-,20-18-,24-22+,30-26+/t36-,37+,38+,39-,42?,43-,44+,45-,46-,47?/m1/s1
InChIKey MPSUGYNJYHRERL-UUQKQXIWSA-N
SMILES S(C[C@H](N)C(O[C@@H](COP(OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)(O)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCC)=O)[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing PI(16:2(9Z,12Z)/LTE4) (CHEBI:230368) is a leukotriene (CHEBI:25029)
IUPAC Name
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl]oxy-3-oxopropyl]sulanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid