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CHEBI:200760 - Spirangien H

ChEBI IDCHEBI:200760
ChEBI NameSpirangien H
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](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/C40H64O9/c1-10-25(2)21-27(4)37(46)31(8)39-29(6)33(47-9)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(41)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
InChIKeyPSVPDXVFSGXMBY-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 H (CHEBI:200760) 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-dimethyloct-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
78436665ChemSpider