Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	152491
Common Name:	Light green SF yellowish
Systematic Name:	disodium 4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)[(1Z,4Z)-4-{ethyl[(3-sulfophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate
Synonyms:	A F Green No.2; A.F. Green No. 2; Acid Brilliant Green SF; Acid green; Acid green 5; Acid Green A; C.I. Acid Green 5; Lichtgruen; Light Green G; Light Green SF; Wool Brilliant Green SF [PubChem Synonyms]
Exact Mass:	792.1222 (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:	C37H34N2Na2O9S3
InChIKey:	DGOBMKYRQHEFGQ-UHFFFAOYSA-L
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Phenylmethylamines
ClassyFire direct parent:	Phenylbenzamines
SMILES:	CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(cc1)/C(=C /C=C/C(=[N+](/CC)Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
Studies:	Available studies(via PubChem CID)

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PubChem CID:	21223
Drugbank ID:	DB11183

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.