Metabolomics Structure Database

 
MW REGNO: 37600
Common Name:Protoporphyrinogen IX
Systematic Name:3-[20-(2-carboxyethyl)-9,14-diethenyl-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:Protoporphyrinogen IX
Synonyms: [PubChem Synonyms]
Exact Mass:
568.3050 (neutral)    Calculate m/z:
Formula:C34H40N4O4
InChIKey:UHSGPDMIQQYNAX-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:Porphyrins [C0000212]
ClassyFire direct parent:Porphyrins [C0000212]
SMILES:Cc1c(C=C)c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc1[nH]2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 42  
Rings: 5  
Aromatic Rings: 4  
Rotatable Bonds: 8  
van der Waals Molecular volume: 538.84 Å3 molecule-1  
Toplogical Polar Sufrace Area: 137.76 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 4  
logP: 5.60  
Molar Refractivity: 165.17  
Fraction sp3 Carbons: 0.35  
sp3 Carbons: 12  

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

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