Summary

IMPPAT Phytochemical identifier: IMPHY002944

Phytochemical name: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

Synonymous chemical names:
jasminoside

External chemical identifiers:
CID:23786444, ZINC:ZINC000038143799, MolPort-001-742-270

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Chemical structure information

SMILES:
COC(=O)C[C@H]1/C(=C/COC(=O)/C=C/c2ccccc2)/[C@@H](OC=C1C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C26H30O13/c1-35-20(29)11-16-15(9-10-36-19(28)8-7-14-5-3-2-4-6-14)25(37-13-17(16)24(33)34)39-26-23(32)22(31)21(30)18(12-27)38-26/h2-9,13,16,18,21-23,25-27,30-32H,10-12H2,1H3,(H,33,34)/b8-7+,15-9-/t16-,18+,21+,22-,23+,25-,26-/m0/s1

InChIKey:
JGHUOJAZXGSFRI-HOWDAYCMSA-N

DeepSMILES:
COC=O)C[C@H]/C=C/COC=O)/C=C/cccccc6))))))))))))/[C@@H]OC=C6C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C/C=C1/CC(C(=O)O)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O, c/C=C/C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC=C1CC=COC1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCC1CCCOC1OC1CCCCO1

Scaffold Graph level:
CC(CCCC1CCCCC1CC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 1.794

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Chemical structure download