Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21327
Common Name:	Nystatin A3
Systematic Name:	(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
RefMet Name:	Nystatin A3
Synonyms:	[PubChem Synonyms]
Exact Mass:	1055.5665 (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:	C53H85NO20
InChIKey:	IKYMLQOHQLVORI-PLAPNZKPSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Polyenes [PK06]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@@H](C)[C@H](C)[C@@H]1OC1C[C@H]([C@H]([C@H](C)O1)O)O)O)O)O)O)O)(O)O2)O)C(=O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](C)O1)O)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11953998
LIPID MAPS ID:	LMPK06000005
CHEBI ID:	31927
HMDB ID:	HMDB0242303
KEGG ID:	C12156
Natural Products Atlas ID:	NP024779
NP-MRD ID(NMR):	NP0020919
EPA CompTox DB:	DTXCID30819965
Plant Metabolite Hub(Pmhub):	MS000022879

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.