Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43649
Common Name:	Trabectedin
Systematic Name:	(1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	761.2618 (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:	C39H43N3O11S
InChIKey:	PKVRCIRHQMSYJX-AIFWHQITSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzazocines [C0004007]
ClassyFire direct parent:	Benzazocines [C0004007]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc2C[C@H]3[C@@H](N4[C@H]5COC(=O)[C@@]6(CS[C@H](c7c5c5c(c(C)c7OC(=O)C)OCO5)[C@H]4[C@@H](c2c(c1OC)O)N3C)c1cc(c(cc1CCN6)O)OC)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	108150
CHEBI ID:	593099
HMDB ID:	HMDB0015609
Chemspider ID:	97236
NP-MRD ID(NMR):	NP0037789
EPA CompTox DB:	DTXCID30210170
Plant Metabolite Hub(Pmhub):	MS000025454

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