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CHEBI:213671 - Elansolid B1

ChEBI IDCHEBI:213671
ChEBI NameElansolid B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H50O7
Net Charge0
Average Mass606.800
Monoisotopic Mass606.35565
SMILESCC(C=CC(=O)O)=CC[C@H](O)[C@@H](C)[C@@H](O)C=CC=CC=C[C@H]1C(C)=C[C@@H]2[C@@H]([C@H]1[C@H](O)c1ccc(O)cc1)C(C)(C)C[C@@]2(C)O
InChIInChI=1S/C37H50O7/c1-23(14-20-32(41)42)13-19-31(40)25(3)30(39)12-10-8-7-9-11-28-24(2)21-29-34(36(4,5)22-37(29,6)44)33(28)35(43)26-15-17-27(38)18-16-26/h7-18,20-21,25,28-31,33-35,38-40,43-44H,19,22H2,1-6H3,(H,41,42)/t25-,28-,29+,30-,31-,33-,34-,35+,37+/m0/s1
InChIKeyFSKQADSFEYMILN-ASPIWXRWSA-N
Species of MetaboliteComponentSourceComments
Chitinophaga sancti (ncbitaxon:1004) - PubMed (21472917)
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 B1 (CHEBI:213671) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name 
(7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid