CHEBI:223140 - Spirangien I

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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 Spirangien I
ChEBI ID CHEBI:223140
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C41H66O9
Net Charge 0
Average Mass 702.970
Monoisotopic Mass 702.47068
InChI InChI=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
InChIKey CCNZRRLPQFFUNQ-ILASNXCDSA-N
SMILES O=C(O)C[C@H](O)/C=C\C=C\C=C/C=C/C=C\[C@@H]([C@H](O)[C@@H]([C@H]1O[C@]2(O[C@@H]([C@H](C)[C@@H](C2)OC)[C@@H]([C@@H](O)[C@H](C/C(=C/CC)/C)C)C)[C@@H](O)C[C@@H]1C)C)C
Metabolite of Species Details
Sorangium (NCBI:txid39643) See: DOI
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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 Xref Database
78437716 ChemSpider
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