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CHEBI:199150 - Spirangien A

ChEBI IDCHEBI:199150
ChEBI NameSpirangien A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H66O9
Net Charge0
Average Mass702.970
Monoisotopic Mass702.47068
SMILESC/C=C(\C)C[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[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/C41H66O9/c1-11-26(2)22-28(4)38(46)32(8)40-30(6)34(48-10)25-41(50-40)35(42)23-29(5)39(49-41)31(7)37(45)27(3)20-18-16-14-12-13-15-17-19-21-33(47-9)24-36(43)44/h11-21,27-35,37-40,42,45-46H,22-25H2,1-10H3,(H,43,44)/b13-12-,16-14+,17-15+,20-18-,21-19-,26-11+/t27-,28-,29-,30+,31-,32+,33+,34+,35-,37-,38-,39-,40-,41+/m0/s1
InChIKeyAFMLAWKHRYYCHM-OBHRLJRBSA-N
Species of MetaboliteComponentSourceComments
Sorangium (ncbitaxon:39643) - DOI (10.1002/ejoc.200500425)
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 A (CHEBI:199150) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name 
(3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-15-hydroxy-16-[(2R,3R,4R,6R,8S,9S,11S)-11-hydroxy-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid
Manual XrefsDatabases
9803782ChemSpider