Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56886
Common Name:	Salinosporamide A
Systematic Name:	(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
RefMet Name:	Salinosporamide A
Synonyms:	[PubChem Synonyms]
Exact Mass:	313.1081 (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:	C15H20ClNO4
InChIKey:	NGWSFRIPKNWYAO-SHTIJGAHSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Alpha amino acids and derivatives
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@]12[C@@H](CCCl)C(=O)N[C@@]1([C@H]([C@@H]1C=CCCC1)O)C(=O)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11347535
CHEBI ID:	48045
MetaCyc ID:	CPD-12674
Natural Products Atlas ID:	NP011013
NP-MRD ID(NMR):	NP0004529
Marine Natural Products DB:	CMNPD13178

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	284.43 Å3 molecule-1
Toplogical Polar Sufrace Area:	77.70 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	2.28
Molar Refractivity:	78.71
Fraction sp3 Carbons:	0.73
sp3 Carbons:	11

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.