CHEBI:182035 - 12b-O-[Octa-2Z,4E-dienoyl]-13_-isobutyroyloxy-4b-deoxyphorbol

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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 12b-O-[Octa-2Z,4E-dienoyl]-13_-isobutyroyloxy-4b-deoxyphorbol
ChEBI ID CHEBI:182035
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C32H44O7
Net Charge 0
Average Mass 540.697
Monoisotopic Mass 540.30870
InChI InChI=1S/C32H44O7/c1-8-9-10-11-12-13-25(34)38-28-20(5)31(37)23-14-19(4)26(35)22(23)15-21(17-33)16-24(31)27-30(6,7)32(27,28)39-29(36)18(2)3/h10-14,16,18,20,22-24,27-28,33,37H,8-9,15,17H2,1-7H3/b11-10+,13-12-/t20-,22+,23-,24+,27-,28-,31+,32-/m1/s1
InChIKey SVAPNKGLWRWWCI-GASJSDEUSA-N
SMILES O([C@@]12[C@@](C1(C)C)([C@]3([C@](O)([C@@H]([C@H]2OC(=O)\C=C/C=C/CCC)C)[C@]4([C@](CC(=C3)CO)(C(=O)C(=C4)C)[H])[H])[H])[H])C(=O)C(C)C
ChEBI Ontology
Outgoing 12b-O-[Octa-2Z,4E-dienoyl]-13_-isobutyroyloxy-4b-deoxyphorbol (CHEBI:182035) is a diterpenoid (CHEBI:23849)
IUPAC Name
[(1R,2R,6S,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E)-octa-2,4-dienoate
Manual Xref Database
90660935 ChemSpider
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