Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71692
Common Name:	Conduritol-beta-epoxide
Systematic Name:	(2R,3S,4S,5R)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol
RefMet Name:	Conduritol epoxide
Synonyms:	[PubChem Synonyms]
Exact Mass:	162.0530 (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:	C6H10O5
InChIKey:	ZHMWOVGZCINIHW-SPHYCDKFSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Oxepanes
ClassyFire subclass:	Oxepanes
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	[C@@H]1([C@@H]([C@H](C2C([C@@H]1O)O2)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	9989541
CHEBI ID:	177932
HMDB ID:	HMDB0247281
MetaCyc ID:	CPD-12924

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.