CHEBI:221638 - Kijimicin

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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 Kijimicin
ChEBI ID CHEBI:221638
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H64O11
Net Charge 0
Average Mass 684.908
Monoisotopic Mass 684.44486
InChI InChI=1S/C37H64O11/c1-12-27(38)35(9)18-20(3)37(41,48-35)28-17-19(2)32(44-28)34(8)15-13-25(45-34)26-14-16-36(46-26)24(7)31(43-11)22(5)30(47-36)21(4)29(42-10)23(6)33(39)40/h19-32,38,41H,12-18H2,1-11H3,(H,39,40)/t19-,20-,21+,22-,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,34-,35+,36-,37-/m1/s1
InChIKey DQQFPJYHEYSNAS-PISFWFNFSA-N
SMILES O=C(O)[C@H]([C@@H](OC)[C@@H]([C@H]1O[C@@]2(O[C@H]([C@H]3O[C@]([C@@H]4O[C@@H]([C@@]5(O[C@@]([C@H](O)CC)(C)C[C@H]5C)O)C[C@H]4C)(C)CC3)CC2)[C@H](C)[C@@H]([C@@H]1C)OC)C)C
Metabolite of Species Details
Actinomadura (NCBI:txid1988) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Kijimicin (CHEBI:221638) is a heterocyclic fatty acid (CHEBI:48847)
IUPAC Name
(2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid
Manual Xref Database
78442932 ChemSpider
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