Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37622
Common Name:	Hydroxymethylbilane
Systematic Name:	3-(5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-2-{[4-(2-carboxyethyl)-5-{[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl)propanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	854.2858 (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:	C40H46N4O17
InChIKey:	WDFJYRZCZIUBPR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Tetrapyrroles and derivatives [C0001455]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	C(CC(=O)O)c1c[nH]c(Cc2c(CCC(=O)O)c(CC(=O)O)c(Cc3c(CCC(=O)O)c(CC(=O)O)c(Cc4c(CCC(=O)O)c(CC(=O)O)c(CO)[nH]4)[nH]3)[nH]2)c1CC(=O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	788
CHEBI ID:	16645
HMDB ID:	HMDB0001137
KEGG ID:	C01024
Chemspider ID:	767
METLIN ID:	3699
MetaCyc ID:	HYDROXYMETHYLBILANE
Plant Metabolite Hub(Pmhub):	MS000017059

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