Summary

IMPPAT Phytochemical identifier: IMPHY006399

Phytochemical name: vitamin B1

Synonymous chemical names:
oryzenin

External chemical identifiers:
CID:6042, ChEMBL:CHEMBL1588, ChEBI:33283, FDASRS:X66NSO3N35, SureChEMBL:SCHEMBL10074, MolPort-002-052-059

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Chemical structure information

SMILES:
OCCc1sc[n+](c1C)Cc1cnc(nc1N)C.[Cl-]

InChI:
InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1

InChIKey:
MYVIATVLJGTBFV-UHFFFAOYSA-M

DeepSMILES:
OCCcsc[n+]c5C))Cccncnc6N)))C.[Cl-]

Functional groups:
CO, [Cl-], cN, c[n+](c)C, cnc, csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ncc(C[n+]2ccsc2)cn1

Scaffold Graph/Node level:
C1NCC(CN2CCSC2)CN1

Scaffold Graph level:
C1CCC(CC2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazines

ClassyFire Subclass: Pyrimidines and pyrimidine derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -0.095

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Chemical structure download