Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	110446
Common Name:	Nostocyclopeptide A1
Systematic Name:	3-[(3S,6S,9R,15S,18S,21S,23S)-6-[(2S)-butan-2-yl]-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-methyl-18-(2-methylpropyl)-2,5,8,11,14,20-hexaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracos-16-en-9-yl]propanamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	756.4170 (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:	C37H56N8O9
InChIKey:	TZHROWIOAVYSMP-NMMVZENQSA-N
ClassyFire superclass:	Organic acids
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Peptides
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N2C[C@@H](C)C[C@H]2C(=O)N[C@@H](CC(C)C)C=N[C@@H](Cc2ccc(cc2)O)C(=O)NCC(=O)N[C@H](CCC(=O)N)C(=O)N1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10652683
Natural Products Atlas ID:	NPA008807
NP-MRD ID(NMR):	NP0003597
Plant Metabolite Hub(Pmhub):	MS000024765

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.