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CHEBI:219961 - Elansolid D

ChEBI IDCHEBI:219961
ChEBI NameElansolid D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H48O6
Net Charge0
Average Mass588.785
Monoisotopic Mass588.34509
SMILESCC1=C[C@H]2[C@H]([C@H]3[C@@H]1[C@H](/C=C/C=C/C=C/C(C)C(O)C/C=C(C)/C=C/C(=O)O)O[C@@H]3c1ccc(O)cc1)C(C)(C)C[C@]2(C)O
InChIInChI=1S/C37H48O6/c1-23(14-20-31(40)41)13-19-29(39)24(2)11-9-7-8-10-12-30-32-25(3)21-28-34(36(4,5)22-37(28,6)42)33(32)35(43-30)26-15-17-27(38)18-16-26/h7-18,20-21,24,28-30,32-35,38-39,42H,19,22H2,1-6H3,(H,40,41)/b8-7+,11-9+,12-10+,20-14+,23-13+/t24?,28-,29?,30-,32-,33+,34+,35+,37-/m0/s1
InChIKeyKLAAFVRADBEPLZ-GZDPRECWSA-N
Species of MetaboliteComponentSourceComments
Chitinophaga (ncbitaxon:79328) - PubMed (21080397)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Elansolid D (CHEBI:219961) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name 
(2E,4E,9E,11E,13E)-14-[(1S,3S,3aS,5aS,6S,8aS,8bS)-6-hydroxy-1-(4-hydroxyphenyl)-4,6,8,8-tetramethyl-3,3a,5a,7,8a,8b-hexahydro-1H-cyclopenta[e][2]benzouran-3-yl]-7-hydroxy-4,8-dimethyltetradeca-2,4,9,11,13-pentaenoic acid