Summary

SMILES: OCC[n+]1cc(/C=C/[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1)C(=O)[O-]
InChI: InChI=1S/C24H29NO12/c1-2-14-15(4-3-12-7-13(21(31)32)9-25(8-12)5-6-26)16(22(33)34)11-35-23(14)37-24-20(30)19(29)18(28)17(10-27)36-24/h2-4,7-9,11,14-15,17-20,23-24,26-30H,1,5-6,10H2,(H-,31,32,33,34)/b4-3+/t14-,15+,17-,18-,19+,20-,23+,24+/m1/s1
InChIKey: DXFHNEGQVDLRDO-KBCYOOEFSA-N
DeepSMILES: OCC[n+]cc/C=C/[C@H][C@@H]C=C))[C@@H]OC=C6C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))ccc6)C=O)[O-]
Scaffold Graph/Node/Bond level: C1=CC(C=Cc2ccc[nH+]c2)CC(OC2CCCCO2)O1
Scaffold Graph/Node level: C1CCC(OC2CC(CCC3CCCNC3)CCO2)OC1
Scaffold Graph level: C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1
Functional groups: C=CC; CO; CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1; c/C=C/C; cC(=O)[O-]; c[n+](c)C

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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|Alkaloids
NP Classifier Superclass: Monoterpenoids|Nicotinic acid alkaloids
NP Classifier Class: Secoiridoid monoterpenoids|Pyridine alkaloids

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Synonymous chemical names:
lonijaposide c

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External chemical identifiers:
CID:24879106; ChEMBL:CHEMBL515693

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Chemical structure download