phorbol 12,13-dibutanoate

Chemical Formula:

C₂₈H₄₀O₈

Molecular Weight:

504.619 Daltons

Monoisotopic Mass:

504.2723182608 Daltons

SMILES:

CCCC(=O)OC2(C(C)C1(O)([CH]4(C=C(C(=O)C(O)(CC(CO)=C[CH]1[CH]3(C(C)(C)C(OC(CCC)=O)23))4)C)))

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

InChIKey:

BQJRUJTZSGYBEZ-YVQNUNKESA-N

Databases

MetaCyc: PHORBOL-1213-DIBUTANOATE

PubChem (CID): 37783

ChEBI: 17598

KEGG: C03634

RefMet: Phorbol 12,13-dibutanoate

Seed: cpd02283

MetaNetX: MNXM5263