Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53058
Common Name:	Cephamycin C
Systematic Name:	3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(5R)-5-amino-5-carboxypentanamido]-3,4-didehydrocepham-4-carboxylic acid;7-[(5-amino-5-carboxypentanoyl)amino]-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
RefMet Name:	Cephamycin C
Synonyms:	(6R,7S)-3-[[(aminocarbonyl)oxy]methyl]-7alpha-[[(R)-5-amino-5-carboxy-1-oxopentyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; A 16886B; A-16886B; A16886B; Cephamycin C; antibiotic 842A; antibiotic A-16886B; antibiotic A-16886I; antibiotic WS-3442C; cephemimycin [PubChem Synonyms]
Exact Mass:	446.1107 (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:	C16H22N4O9S
InChIKey:	LXWBXEWUSAABOA-VXSYNFHWSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Lactams
ClassyFire subclass:	Beta lactams
ClassyFire direct parent:	Cephalosporin 3'-carbamates
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CO[C@]1(C(=O)N2C(=C(COC(=O)N)CS[C@H]12)C(=O)O)NC(=O)CCC[C@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441084
CHEBI ID:	3543
HMDB ID:	HMDB0249812
NP-MRD ID(NMR):	NP0021457

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	386.42 Å3 molecule-1
Toplogical Polar Sufrace Area:	211.58 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	10
logP:	-0.19
Molar Refractivity:	103.15
Fraction sp3 Carbons:	0.56
sp3 Carbons:	9

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.