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CHEBI:209736 - Spirangien N

ChEBI IDCHEBI:209736
ChEBI NameSpirangien N
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H64O9
Net Charge0
Average Mass688.943
Monoisotopic Mass688.45503
SMILESC/C=C(\C)C[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](O)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C\C=C/C=C/C=C\[C@H](CC(=O)O)OC)[C@@H](C)C[C@@H]2O
InChIInChI=1S/C40H64O9/c1-10-25(2)21-27(4)37(46)31(8)39-29(6)33(41)24-40(49-39)34(42)22-28(5)38(48-40)30(7)36(45)26(3)19-17-15-13-11-12-14-16-18-20-32(47-9)23-35(43)44/h10-20,26-34,36-39,41-42,45-46H,21-24H2,1-9H3,(H,43,44)/b12-11-,15-13+,16-14+,19-17-,20-18-,25-10+/t26-,27-,28-,29+,30-,31+,32+,33+,34-,36-,37-,38-,39-,40+/m0/s1
InChIKeyWIONURARAAVKLU-HFJIUKHSSA-N
Species of MetaboliteComponentSourceComments
Sorangium (ncbitaxon:39643) - DOI (10.1002/ejoc.201403353)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Spirangien N (CHEBI:209736) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name 
(3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-16-[(2S,3R,4R,6R,8S,9S,11S)-4,11-dihydroxy-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid
Manual XrefsDatabases
78437400ChemSpider