Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	129392
Common Name:	acetic acid (1S,2S,3S,5S,8S,10S,14S)-5,14-diacetoxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylene-tricyclo[9.3.1.0*3,8*]pentadec-11-en-2-yl ester
Systematic Name:	[(1S,2S,3S,5S,8S,10S,14S)-2,14-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	462.2618 (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:	C26H38O7
InChIKey:	RAKDXBHPGCOTQG-SFPMZPPXSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
ClassyFire class:	Prenol lipids [C0000259]
ClassyFire subclass:	Diterpenoids [C0001551]
ClassyFire direct parent:	Taxanes and derivatives [C0000676]
SMILES:	CC1=C2[C@H](C[C@]3(C)CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]([C@H](C1)OC(=O)C)C2(C)C)OC(=O)C)OC(=O)C)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5460449
CHEMBL ID:	CHEMBL245979

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