Summary

IMPPAT Phytochemical identifier: IMPHY013633

Phytochemical name: Jasmesoside

Synonymous chemical names:
jasmesoside

External chemical identifiers:
CID:101936077

---

Chemical structure information

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

InChI:
InChI=1S/C27H42O13/c1-5-14-16(7-21(31)37-10-17-13(3)19(30)6-15(17)12(2)8-28)18(25(35)36-4)11-38-26(14)40-27-24(34)23(33)22(32)20(9-29)39-27/h5,11-13,15-17,19-20,22-24,26-30,32-34H,6-10H2,1-4H3/b14-5-/t12?,13-,15+,16+,17-,19-,20-,22-,23+,24-,26+,27+/m1/s1

InChIKey:
XNIRCYGLGZSLPW-GENWCYJKSA-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))C)))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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

---

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

---

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: 2.492

---

Chemical structure download