CHEBI:182074 - [(1S,6R,10S,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate

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ChEBI Name [(1S,6R,10S,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
ChEBI ID CHEBI:182074
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H42O8
Net Charge 0
Average Mass 530.658
Monoisotopic Mass 530.28797
InChI InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9+/t16?,18-,20+,21?,22?,24-,28-,29-,30-/m1/s1
InChIKey AKFIXMYXISUTAF-CKNBLZQJSA-N
SMILES O([C@@]12C(C1(C)C)[C@]3([C@](O)([C@@H]([C@H]2OC(=O)/C(/C)=C/C)C)C4[C@](O)(CC(=C3)CO)C(=O)C(=C4)C)[H])C(=O)C(CC)C
ChEBI Ontology
Outgoing [(1S,6R,10S,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate (CHEBI:182074) is a phorbol ester (CHEBI:37532)
IUPAC Name
[(1S,6R,10S,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
Manual Xref Database
29814645 ChemSpider
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