Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28630
Common Name:	Phorbol 13-acetate 12-myristate
Systematic Name:	[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
Synonyms:	12-O-Tetradecanoylphorbol 13-acetate; 12-Tetradecanoylphorbol 13-acetate; PMA; Phorbol 12-myristate 13-acetate; phorbol 12-tetradecanoate 13-acetate; phorbol-12-myristate-13-acetate; tetradecanoylphorbol acetate [PubChem Synonyms]
Exact Mass:	616.3975 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C36H56O8
InChIKey:	PHEDXBVPIONUQT-RGYGYFBISA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Tigliane and ingenane diterpenoids [LMPR010433]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C)C3=O)O)CO)[C@@H]2C(C)(C)[C@]12OC(=O)C)O
Studies:	-

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External database links:

PubChem CID:	27924
LIPID MAPS ID:	LMPR0104330002
CHEBI ID:	37537
KEGG ID:	C05151
Plant Metabolite Hub(Pmhub):	MS000018590

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y