Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55582
Common Name:	(3S,4S)-3,4-dihydrophenanthrene-3,4-diol
Systematic Name:	(3S,4S)-3,4-dihydrophenanthrene-3,4-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	212.0837 (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:	C14H12O2
InChIKey:	FOTICWSJABVKPW-GXTWGEPZSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenanthrenes and derivatives
ClassyFire subclass:	Phenanthrols
ClassyFire direct parent:	Phenanthrols
SMILES:	c1ccc2c(c1)ccc1C=C[C@@H]([C@H](c21)O)O
Studies:	-

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PubChem CID:	119398
CHEBI ID:	37467

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.