CHEBI:200016 - Spirodienal B

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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 Spirodienal B
ChEBI ID CHEBI:200016
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H56O7
Net Charge 0
Average Mass 564.804
Monoisotopic Mass 564.40260
InChI InChI=1S/C33H56O7/c1-10-14-20(2)17-22(4)30(37)26(8)32-24(6)27(38-9)19-33(40-32)28(35)18-23(5)31(39-33)25(7)29(36)21(3)15-12-11-13-16-34/h11-16,21-32,35-37H,10,17-19H2,1-9H3/b13-11+,15-12-,20-14+/t21?,22?,23-,24+,25?,26?,27+,28-,29?,30?,31-,32-,33+/m0/s1
InChIKey HIBXHLLAIDYISL-QKPYIBRLSA-N
SMILES O=C/C=C/C=C\C(C(O)C([C@H]1O[C@]2(O[C@@H]([C@H](C)[C@@H](C2)OC)C(C(O)C(C/C(=C/CC)/C)C)C)[C@@H](O)C[C@@H]1C)C)C
Metabolite of Species Details
Sorangium cellulosum (NCBI:txid56) See: PubMed
ChEBI Ontology
Outgoing Spirodienal B (CHEBI:200016) is a aliphatic alcohol (CHEBI:2571)
IUPAC Name
(2E,4Z)-7-hydroxy-8-[(2R,3R,4R,6R,8S,9S,11S)-11-hydroxy-2-[(E)-3-hydroxy-4,6-dimethylnon-6-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-6-methylnona-2,4-dienal
Manual Xref Database
78445579 ChemSpider
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