Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50004
Common Name:	Geldanamycin
Systematic Name:	[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
RefMet Name:	Geldanamycin
Synonyms:	Geldanamycin [PubChem Synonyms]
Exact Mass:	560.2734 (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:	C29H40N2O9
InChIKey:	QTQAWLPCGQOSGP-KSRBKZBZSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Macrolides
LIPID MAPS subclass:	Macrolactams
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@@H]1CC2=C(C(=O)C=C(C2=O)NC(=O)/C(=C/C=C[C@@H]([C@H](/C(=C/[C@H](C)[C@H]([C@H](C1)OC)O)/C)OC(=O)N)OC)/C)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5288382
CHEBI ID:	5292
HMDB ID:	HMDB0252665
KEGG ID:	C11222
NP-MRD ID(NMR):	NP0021638
EPA CompTox DB:	DTXCID70813947
Plant Metabolite Hub(Pmhub):	MS000022177

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.