Summary

IMPPAT Phytochemical identifier: IMPHY008531

Phytochemical name: S-(beta-p-Methoxypropiophenone)thiamine

Synonymous chemical names:
mb-2

External chemical identifiers:
CID:3037646

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Chemical structure information

SMILES:
OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)C)/SCCC(=O)c1ccc(cc1)OC.Cl

InChI:
InChI=1S/C22H28N4O4S.ClH/c1-15(26(14-28)13-18-12-24-16(2)25-22(18)23)21(8-10-27)31-11-9-20(29)17-4-6-19(30-3)7-5-17;/h4-7,12,14,27H,8-11,13H2,1-3H3,(H2,23,24,25);1H/b21-15-;

InChIKey:
SBMHSEJILCTAHF-XGRJIHFXSA-N

DeepSMILES:
OCC/C=C/NCccncnc6N)))C))))))C=O)))C))/SCCC=O)cccccc6))OC.Cl

Functional groups:
CO, CS/C(C)=C(/C)N(C)C=O, Cl, cC(C)=O, cN, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCSC=CNCc1cncnc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCSCCNCC1CNCNC1)C1CCCCC1

Scaffold Graph level:
CC(CCCCCCCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.105

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Chemical structure download