Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	99182
Common Name:	Capreomycin IA
Systematic Name:	(3R)-3,6-diamino-N-[[(2S,5S,8Z,11S,15S)-15-amino-11-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]hexanamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	668.3467 (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:	C25H44N14O8
InChIKey:	JNIIDKODPGHQSS-CGLFUZANSA-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:	C(C[C@H](CC(=O)NC[C@H]1C(=O)N/C(=CNC(=O)N)/C(=O)N[C@@H]([C@H]2CCN=C(N)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CO)C(=O)N1)N)N)CN
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	129406866
Natural Products Atlas ID:	NPA020093
NP-MRD ID(NMR):	NP0021814
EPA CompTox DB:	DTXCID90209702

Calculated physicochemical properties (?):

Heavy Atoms:	47
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	616.9 Å3 molecule-1
Toplogical Polar Sufrace Area:	378.42 Å2 molecule-1
Hydrogen Bond Donors:	14
Hydrogen Bond Acceptors:	22
logP:	-5.09
Molar Refractivity:	170.25
Fraction sp3 Carbons:	0.6
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.