CHEBI:181979 - 12b-O-[Deca-2Z,4E-dienoyl]-13a-isobutyl-5-ene-7-oxo-4b-phorbol

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ChEBI Name 12b-O-[Deca-2Z,4E-dienoyl]-13a-isobutyl-5-ene-7-oxo-4b-phorbol
ChEBI ID CHEBI:181979
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C34H46O9
Net Charge 0
Average Mass 598.733
Monoisotopic Mass 598.31418
InChI InChI=1S/C34H46O9/c1-8-9-10-11-12-13-14-15-24(36)42-29-21(5)33(41)23-16-20(4)28(38)32(23,40)17-22(18-35)26(37)25(33)27-31(6,7)34(27,29)43-30(39)19(2)3/h12-17,19,21,23,25,27,29,35,40-41H,8-11,18H2,1-7H3/b13-12+,15-14-/t21-,23?,25?,27?,29+,32+,33-,34?/m0/s1
InChIKey GOFSCWBZJWJLTF-STKJJOQCSA-N
SMILES O(C12C(C1(C)C)C3[C@](O)([C@H]([C@H]2OC(=O)\C=C/C=C/CCCCC)C)C4[C@](O)(C=C(C3=O)CO)C(=O)C(=C4)C)C(=O)C(C)C
ChEBI Ontology
Outgoing 12b-O-[Deca-2Z,4E-dienoyl]-13a-isobutyl-5-ene-7-oxo-4b-phorbol (CHEBI:181979) is a phorbol ester (CHEBI:37532)
IUPAC Name
[(1S,6R,14R,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] (2Z,4E)-deca-2,4-dienoate