Elansolid A3 (CHEBI:221843)

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CHEBI:221843 - Elansolid A3

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ChEBI ID	CHEBI:221843
ChEBI Name	Elansolid A3
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C37H48O6
Net Charge	0
Average Mass	588.785
Monoisotopic Mass	588.34509
SMILES	CC1=C[C@@H]2[C@@H]([C@@H](C=C3C=CC(=O)C=C3)[C@H]1/C=C\C=C\C=C/[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C/C(=O)O)C(C)(C)C[C@@]2(C)O
InChI	InChI=1S/C37H48O6/c1-24(14-20-34(41)42)13-19-33(40)26(3)32(39)12-10-8-7-9-11-29-25(2)21-31-35(36(4,5)23-37(31,6)43)30(29)22-27-15-17-28(38)18-16-27/h7-18,20-22,26,29-33,35,39-40,43H,19,23H2,1-6H3,(H,41,42)/b8-7+,11-9-,12-10-,20-14+,24-13+/t26-,29-,30-,31+,32+,33+,35+,37+/m0/s1
InChIKey	VFIKYXAGOXCBHD-SFRZROFGSA-N

Species of Metabolite	Component	Source	Comments
Chitinophaga sancti (ncbitaxon:1004)	-	PubMed (21626585)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Elansolid A3 (CHEBI:221843) is a long-chain fatty acid (CHEBI:15904)

IUPAC Name
(2E,4E,7R,8R,9R,10Z,12E,14Z)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid

Manual Xrefs	Databases
78442663	ChemSpider