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

Calculated physicochemical properties (?):

Heavy Atoms:	40
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	562.89 Å3 molecule-1
Toplogical Polar Sufrace Area:	163.48 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	9
logP:	3.55
Molar Refractivity:	148.60
Fraction sp3 Carbons:	0.52
sp3 Carbons:	15

Human Pathway links:

REACTOME pathways containing this metabolite

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