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Spectral Data

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Molecule	10018151
Chemical name(s)	4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
Chemical formula	C₈H₁₁NO₃
Molecular weight	169.178
Number of double bond equivalents (DBEs)	4.0
Number of all rings, size of smallest set of smallest rings	1, 1
Canonical name(s)	Oc1c(ncc(c1CO)CO)C (SMILES) 4,5-bis(hydroxymethyl)-2-methy... (truncated) (IUPAC from ACD/Name) 3,4-pyridinedimethanol, 5-hydr... (truncated) (Index from ACD/Name) InChI=1S/C8H11NO3/c1-5-8(12)7(... (truncated) (INChI) LXNHXLLTXMVWPM-UHFFFAOYSA-N (InChI Key) InChI=1/C8H11NO3/c1-5-8(12)7(4... (truncated) (InChI with fixed H layer)
CAS-Number	58-56-0
Additional information	NCI Database; ChEBI; Links from Unichem: DrugCentral;ChemicalBook;ChEBI (Chemical Entities of Biological Interest).;PDBe (Protein Data Bank Europe);SureChEMBL;Metabolights;Brenda;Brenda;Brenda;Brenda;ChemicalBook;KEGG (Kyoto Encyclopedia of ... (truncated)
Molecule keywords
DOI
13C Spectrum	10043205 Rating: 10
Type	13C
Measurement conditions
Temperature [K]	Unreported
Solvent	Unreported
Field Strength [MHz]	Unreported
Assignment Method	Unreported
Literature
Additional comments	643.MOL.2; Multiplicities generated automatically from H count
Additional information
Spectrum categories	ocmainz inhouse-2

Spectral Data

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Type: 1H Unreported

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