Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38049
Common Name:	Coproporphyrinogen I
Systematic Name:	3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-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 I
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:	WIUGGJKHYQIGNH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Porphyrins [C0000212]
ClassyFire direct parent:	Porphyrins [C0000212]
SMILES:	Cc1c(CCC(=O)O)c2Cc3c(C)c(CCC(=O)O)c(Cc4c(C)c(CCC(=O)O)c(Cc5c(C)c(CCC(=O)O)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:	440776
CHEBI ID:	28607
HMDB ID:	HMDB0002158
KEGG ID:	C05768
Chemspider ID:	389645
METLIN ID:	6516
MetaCyc ID:	COPROPORPHYRINOGEN_I
EPA CompTox DB:	DTXCID10282618
Plant Metabolite Hub(Pmhub):	MS000018856

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