EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:223140 - Spirangien I

ChEBI IDCHEBI:223140
ChEBI NameSpirangien I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H66O9
Net Charge0
Average Mass702.970
Monoisotopic Mass702.47068
SMILESCC/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](O)CC(=O)O)[C@@H](C)C[C@@H]2O
InChIInChI=1S/C41H66O9/c1-10-19-26(2)22-28(4)38(47)32(8)40-30(6)34(48-9)25-41(50-40)35(43)23-29(5)39(49-41)31(7)37(46)27(3)20-17-15-13-11-12-14-16-18-21-33(42)24-36(44)45/h11-21,27-35,37-40,42-43,46-47H,10,22-25H2,1-9H3,(H,44,45)/b12-11-,15-13+,16-14+,20-17-,21-18-,26-19+/t27-,28-,29-,30+,31-,32+,33+,34+,35-,37-,38-,39-,40-,41+/m0/s1
InChIKeyCCNZRRLPQFFUNQ-ILASNXCDSA-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 I (CHEBI:223140) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name 
(3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-3,15-dihydroxy-16-[(2R,3R,4R,6R,8S,9S,11S)-11-hydroxy-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethylnon-6-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid
Manual XrefsDatabases
78437716ChemSpider