Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63190
Common Name:	Tanespimycin
Systematic Name:	(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-en-1-ylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
Synonyms:	17-(Allylamino)-17-demethoxygeldanamycin; 17-(Allylamino)geldanamycin; 17-AAG; 17-Demethoxy-17-allylamino geldanamycin; 17-N-allylamino-17-demethoxygeldanamycin; 17-allylaminogeldanamycin; 17-demethoxy-17-(2-propenylamino)geldanamycin; 17AAG [PubChem Synonyms]
Exact Mass:	585.3050 (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:	C31H43N3O8
InChIKey:	AYUNIORJHRXIBJ-TXHRRWQRSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Macrolactams
ClassyFire subclass:	Macrolactams
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C=CCNC1=C2C[C@@H](C)C[C@@H]([C@@H]([C@@H](C)/C=C(C)/[C@@H]([C@H](/C=CC=C(/C)C(=O)NC(=CC1=O)C2=O)OC)OC(=O)N)O)OC
Studies:	Available studies(via PubChem CID)

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Calculated physicochemical properties (?):

Heavy Atoms:	42
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	597.06 Å3 molecule-1
Toplogical Polar Sufrace Area:	166.28 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	8
logP:	3.97
Molar Refractivity:	160.28
Fraction sp3 Carbons:	0.48
sp3 Carbons:	15

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.