Summary

IMPPAT Phytochemical identifier: IMPHY002501

Phytochemical name: Sugetriol triacetate

Synonymous chemical names:
sugetriol triacetate

External chemical identifiers:
CID:101625871, ChEBI:175864, ZINC:ZINC000059585879

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@@]23C(=C1C)[C@H]([C@H](C3(C)C)C[C@@H]([C@H]2C)OC(=O)C)OC(=O)C

InChI:
InChI=1S/C21H30O6/c1-10-17(26-13(4)23)9-21-11(2)16(25-12(3)22)8-15(20(21,6)7)19(18(10)21)27-14(5)24/h11,15-17,19H,8-9H2,1-7H3/t11-,15-,16+,17+,19+,21+/m1/s1

InChIKey:
LCYMMMXHRHJXJB-ZHOQLOPFSA-N

DeepSMILES:
CC=O)O[C@H]C[C@]C=C5C))[C@H][C@H]C5C)C))C[C@@H][C@H]7C))OC=O)C))))))OC=O)C

Functional groups:
CC(=O)OC, CC(C)=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC3CCCC2(CC1)C3

Scaffold Graph/Node level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph level:
C1CC2CC3CCCC3(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 2.573

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Chemical structure download