CHEBI:209736 - Spirangien N

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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 N
ChEBI ID CHEBI:209736
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C40H64O9
Net Charge 0
Average Mass 688.943
Monoisotopic Mass 688.45503
InChI InChI=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
InChIKey WIONURARAAVKLU-HFJIUKHSSA-N
SMILES O=C(O)C[C@H](OC)/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)O)[C@@H]([C@@H](O)[C@H](C/C(=C/C)/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 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 Xref Database
78437400 ChemSpider
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