Summary

IMPPAT Phytochemical identifier: IMPHY011212

Phytochemical name: Muricatin VI

Synonymous chemical names:
muricatin vi

Chemical structure information

SMILES:
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H]([C@@H]3O)O)O[C@H](C)[C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C45H78O19/c1-8-10-16-19-27-20-17-14-12-11-13-15-18-21-28(46)60-37-31(49)25(6)57-45(63-38-33(51)30(48)24(5)56-43(38)59-27)40(37)64-44-39(61-41(54)22(3)9-2)35(53)36(26(7)58-44)62-42-34(52)32(50)29(47)23(4)55-42/h22-27,29-40,42-45,47-53H,8-21H2,1-7H3/t22-,23+,24+,25+,26-,27+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,42-,43-,44-,45-/m0/s1

InChIKey:
MPJBNNHNNFFCIG-HBWSSFHBSA-N

DeepSMILES:
CCCCC[C@@H]CCCCCCCCCC=O)O[C@@H][C@H][C@H]O[C@H][C@H]O%19)O[C@H]C)[C@H][C@@H]6O))O)))))))O[C@H]C)[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)[C@H]CC))C)))))O))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O

Functional groups:
CC(=O)OC, CO, CO[C@@H](C)OC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1

Scaffold Graph/Node level:
OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1

Scaffold Graph level:
CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Resin glycosides

NP-Likeness score: 1.539

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Chemical structure download