Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53084
Common Name:	Cobalt-precorrin-2
Systematic Name:	{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt
Synonyms:	Cobalt-dihydrosirohydrochlorin; Cobalt-precorrin 2 [PubChem Synonyms]
Exact Mass:	921.2241 (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:	C42H46CoN4O16
InChIKey:	BKIWSQUNFCJSOI-HZUOBFSFSA-M
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Tetrapyrroles and derivatives
ClassyFire subclass:	Metallotetrapyrroles
ClassyFire direct parent:	Metallotetrapyrroles
SMILES:	C[C@]1(CC(=O)O)[C@H](CCC(=O)O)C2=CC3=[N+]4C(=C(CCC(=O)O)C3CC(=O)O)Cc3c(CCC(=O)O)c(CC(=O)O)c5C=C6[C@@](C)(CC(=O)O)[C@H](CCC(=O)O)C7=[N+]6[Co-2]4(n35)N2C1=C7
Studies:	-

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PubChem CID:	70678551
CHEBI ID:	3790

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.