Summary

IMPPAT Phytochemical identifier: IMPHY014300

Phytochemical name: 9-Hydroxyjasmesoside

Synonymous chemical names:
9-hydroxyjasmesoside

External chemical identifiers:
CID:14335209, ZINC:ZINC000097971743, MolPort-028-610-207

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Chemical structure information

SMILES:
C/C=C1/[C@@H](OC=C([C@H]1CC(=O)OC[C@H]1[C@@H](C[C@H]([C@@H]1C)O)C(CO)CO)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C27H42O14/c1-4-14-16(6-21(32)38-10-17-12(2)19(31)5-15(17)13(7-28)8-29)18(25(36)37-3)11-39-26(14)41-27-24(35)23(34)22(33)20(9-30)40-27/h4,11-13,15-17,19-20,22-24,26-31,33-35H,5-10H2,1-3H3/b14-4+/t12-,15+,16+,17-,19-,20-,22-,23+,24-,26+,27+/m1/s1

InChIKey:
ZVTBPVGTFNEYQP-IELQCKPUSA-N

DeepSMILES:
C/C=C/[C@@H]OC=C[C@H]/6CC=O)OC[C@H][C@@H]C[C@H][C@@H]5C))O)))CCO))CO))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(CC(=O)OCC2CCCC2)C=COC1OC1CCCCO1

Scaffold Graph/Node level:
CC1C(CC(O)OCC2CCCC2)CCOC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCC1)CC1CCCC(CC2CCCCC2)C1C

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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: 2.343

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Chemical structure download