Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51351
Common Name:	Precorrin-6X
Systematic Name:	3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid
RefMet Name:	Precorrin-6X
Synonyms:	[PubChem Synonyms]
Exact Mass:	894.3535 (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:	C44H54N4O16
InChIKey:	SOHWQLUTRKYCGZ-YTMGQXKNSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Tetrapyrroles and derivatives
ClassyFire subclass:	Corrinoids
ClassyFire direct parent:	Precorrins
SMILES:	C[C@@]1(CCC(=O)O)C(=C2[C@@]3(C)[C@@](C)(CC(=O)O)[C@H](CCC(=O)O)/C(=C/C4=NC(=C(CCC(=O)O)[C@]4(C)CC(=O)O)C[C@@]4(C)C(=C(CCC(=O)O)C(=N4)CC1=N2)CC(=O)O)/N3)CC(=O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	5280917
CHEBI ID:	27513

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.