Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70122
Common Name:	Hydrogenobyrinate diamide
Systematic Name:	3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7-bis(2-amino-2-oxo-ethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
RefMet Name:	Hydrogenobyrinate diamide
Synonyms:	hydrogenobyrinic acid a,c-diamide; AC1NQXSS; Hydrogenobyrinate a,c diamide; C06503 [PubChem Synonyms]
Exact Mass:	878.4426 (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:	C45H62N6O12
InChIKey:	ZGGWTIPDUOTHRA-QQHNNQQLSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Tetrapyrroles and derivatives
ClassyFire subclass:	Corrinoids
ClassyFire direct parent:	Precorrins
SMILES:	C/C/1=C/2[C@@H](CCC(=O)O)C(C)(C)C(=N2)/C=C/[C@@H](CCC(=O)O)[C@](C)(CC(=O)N)/C(=C(C)/C3=N[C@@](C)(C4[C@H](CC(=O)O)[C@@](C)(CCC(=O)O)C1=N4)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)O)/N2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280943
CHEBI ID:	27914
KEGG ID:	C06503
Plant Metabolite Hub(Pmhub):	MS000019187

Calculated physicochemical properties (?):

Heavy Atoms:	63
Rings:	5
Aromatic Rings:	0
Rotatable Bonds:	18
van der Waals Molecular volume:	862.42 Å3 molecule-1
Toplogical Polar Sufrace Area:	321.79 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	15
logP:	5.29
Molar Refractivity:	231.56
Fraction sp3 Carbons:	0.64
sp3 Carbons:	29

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.