CHEBI:203532 - Spirangiene A

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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 Spirangiene A
ChEBI ID CHEBI:203532
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H66O9
Net Charge 0
Average Mass 702.970
Monoisotopic Mass 702.47068
InChI InChI=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+
InChIKey AFMLAWKHRYYCHM-PONMLJHPSA-N
SMILES O=C(O)CC(OC)/C=C/C=C/C=C/C=C/C=C/C(C(O)C(C1OC2(OC(C(C)C(C2)OC)C(C(O)C(C/C(=C/C)/C)C)C)C(O)CC1C)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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Spirangiene A (CHEBI:203532) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name
(4E,6E,8E,10E,12E)-15-hydroxy-16-[11-hydroxy-2-[(E)-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 Xref Database
78444790 ChemSpider
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