CHEBI:133440 - 11,12-dihydro-12-oxoleukotriene C4(2−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 11,12-dihydro-12-oxoleukotriene C4(2−)
ChEBI ID CHEBI:133440
ChEBI ASCII Name 11,12-dihydro-12-oxoleukotriene C4(2-)
Definition A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutathionyl α-amino group of 11,12-dihydro-12-oxoleukotriene C4; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter AnneNiknejad
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C30H45N3O10S
Net Charge -2
Average Mass 639.760
Monoisotopic Mass 639.28366
InChI InChI=1S/C30H47N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,22-25,35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b8-6-,9-7+,15-10+/t22-,23-,24-,25+/m0/s1
InChIKey ZFHPYBQKHVEFHO-AJMWJPAYSA-L
SMILES C([C@H](NC(CC[C@@H](C(=O)[O-])[NH3+])=O)C(NCC(=O)[O-])=O)S[C@H](\C=C\C=C\CC(C/C=C\CCCCC)=O)[C@@H](O)CCCC(=O)[O-]
ChEBI Ontology
Outgoing 11,12-dihydro-12-oxoleukotriene C4(2−) (CHEBI:133440) is a leukotriene anion (CHEBI:62942)
11,12-dihydro-12-oxoleukotriene C4(2−) (CHEBI:133440) is a tricarboxylic acid dianion (CHEBI:36300)
11,12-dihydro-12-oxoleukotriene C4(2−) (CHEBI:133440) is conjugate base of 11,12-dihydro-12-oxoleukotriene C4 (CHEBI:134518)
Incoming 11,12-dihydro-12-oxoleukotriene C4 (CHEBI:134518) is conjugate acid of 11,12-dihydro-12-oxoleukotriene C4(2−) (CHEBI:133440)
IUPAC Name
(5S,6R,7E,9E,14Z)-6-({(2R)-2-{[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxy-12-oxoicosa-7,9,14-trienoate
Synonym Source
12-oxo-c-LTB3(2−) ChEBI
Last Modified
13 February 2017