Summary

IMPPAT Phytochemical identifier: IMPHY010752

Phytochemical name: Muricatin III

Synonymous chemical names:
muricatin iii

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]1O)OC(=O)[C@H](CC)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)OC(=O)[C@H](CC)C

InChI:
InChI=1S/C50H86O20/c1-10-13-19-22-31-23-20-17-15-14-16-18-21-24-32(51)65-41-34(53)28(7)61-50(69-43-35(54)33(52)27(6)60-49(43)64-31)44(41)70-48-38(57)42(67-46(59)26(5)12-3)40(30(9)63-48)68-47-37(56)36(55)39(29(8)62-47)66-45(58)25(4)11-2/h25-31,33-44,47-50,52-57H,10-24H2,1-9H3/t25-,26-,27+,28+,29+,30-,31+,33+,34+,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,47-,48-,49-,50-/m0/s1

InChIKey:
UXHLTBXNKVSOPS-PZSUQZLWSA-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]6O))OC=O)[C@H]CC))C)))))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))OC=O)[C@H]CC))C

Functional groups:
CC(=O)OC, CO, COC(C)=O, 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: 1.377

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Chemical structure download