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phorbol 12,13-dibutanoate

Properties

Image

Occurences in reactions

MNX_ID

MNXM5263

	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

formula

C₂₈H₄₀O₈

charge

mass

504.27232

reference

chebi:17598

InChIKey

BQJRUJTZSGYBEZ-YVQNUNKESA-N

InChI

InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1

SMILES

CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:17598 chebi:17598	phorbol 12,13-dibutanoate (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate PDBu Phorbol 12,13-dibutanoate Phorbol-12,13-dibutyrate phorbol 12,13-dibutyrate
kegg.compound:C03634 keggC:C03634	Phorbol 12,13-dibutanoate Phorbol-12,13-dibutyrate
seed.compound:cpd02283 seedM:cpd02283	Phorbol-12,13-dibutyrate Phorbol 12,13-dibutanoate phorbol 12,13-dibutanoate
metacyc.compound:PHORBOL-1213-DIBUTANOATE metacycM:PHORBOL-1213-DIBUTANOATE	phorbol 12,13-dibutanoate
chebi:14789 chebi:26015 chebi:8117 chebi:8120 keggC:M_C03634 seedM:M_cpd02283	secondary/obsolete/fantasy identifier