Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49161
Common Name:	1,1'-Bis(2-hydroxy-3-methylcarbazole)
Systematic Name:	1-(2-hydroxy-3-methyl-9H-carbazol-1-yl)-3-methyl-9H-carbazol-2-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	392.1525 (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:	C26H20N2O2
InChIKey:	BZVSIHKEOLSGNL-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles and derivatives
ClassyFire subclass:	Carbazoles
ClassyFire direct parent:	Carbazoles
SMILES:	Cc1cc2c3ccccc3[nH]c2c(c2c3c(cc(C)c2O)c2ccccc2[nH]3)c1O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10408200
HMDB ID:	HMDB0040776
Chemspider ID:	8583637
Plant Metabolite Hub(Pmhub):	MS000159845

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.