Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37689
Common Name:	Coproporphyrinogen III
Systematic Name:	3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid
RefMet Name:	Coproporphyrinogen III
Synonyms:	[PubChem Synonyms]
Exact Mass:	660.3159 (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:	C36H44N4O8
InChIKey:	NIUVHXTXUXOFEB-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Tetrapyrroles and derivatives
ClassyFire subclass:	Porphyrins
ClassyFire direct parent:	Porphyrins
SMILES:	Cc1c(CCC(=O)O)c2Cc3c(C)c(CCC(=O)O)c(Cc4c(C)c(CCC(=O)O)c(Cc5c(CCC(=O)O)c(C)c(Cc1[nH]2)[nH]5)[nH]4)[nH]3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	321
CHEBI ID:	15439
HMDB ID:	HMDB0001261
KEGG ID:	C03263
Chemspider ID:	315
METLIN ID:	6116
MetaCyc ID:	COPROPORPHYRINOGEN_III
EPA CompTox DB:	DTXCID80103366
Plant Metabolite Hub(Pmhub):	MS000017869

Calculated physicochemical properties (?):

Heavy Atoms:	48
Rings:	5
Aromatic Rings:	4
Rotatable Bonds:	12
van der Waals Molecular volume:	608.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	212.36 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	8
logP:	4.35
Molar Refractivity:	176.90
Fraction sp3 Carbons:	0.44
sp3 Carbons:	16

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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.