Summary

IMPPAT Phytochemical identifier: IMPHY011094

Phytochemical name: Spathulin

Synonymous chemical names:
spathulin

External chemical identifiers:
CID:12442910

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Chemical structure information

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

InChI:
InChI=1S/C19H26O8/c1-7-13-16(27-18(7)24)15(25-9(3)20)8(2)14-11(22)6-12(23)19(14,5)17(13)26-10(4)21/h8,11-17,22-23H,1,6H2,2-5H3/t8-,11-,12+,13+,14+,15+,16+,17+,19+/m0/s1

InChIKey:
DBJWOTDYVYVATC-DWVBCWGVSA-N

DeepSMILES:
CC=O)O[C@H][C@@H]OC=O)C=C)[C@H]5[C@H][C@][C@H][C@@H]%10C))[C@@H]O)C[C@H]5O)))))C))OC=O)C

Functional groups:
C=C1CCOC1=O, CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3CCCC3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCCC3CC21

Scaffold Graph level:
CC1CC2CCC3CCCC3CC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.042

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Chemical structure download