phorbol 12,13-dibutanoate

Properties Image MNX_ID MNXM5263 reference chebi:17598 formula C28H40O8 global charge 0 mol weight 504.62 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 MNX internals InChI (mnx) InChI=1/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 (mnx) [CH3:1][CH2:7][CH2:9][C:20](=[O:30])[O:35][C@@H:24]1[C@@H:16]([CH3:4])[C@@:27]2([OH:34])[C@@H:18]([CH:12]=[C:17]([CH2:14][OH:29])[CH2:13][C@@:26]3([OH:33])[C@H:19]2[CH:11]=[C:15]([CH3:3])[C:23]3=[O:32])[C@@H:22]2[C:25]([CH3:5])([CH3:6])[C@@:28]21[O:36][C:21]([CH2:10][CH2:8][CH3:2])=[O:31]

Parent-child relations graph

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