Summary

SMILES: OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@H]([C@@H]([C@H]1O)O)OC(=O)c1ccc(cc1)O
InChI: InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)9-32-21(15(12)23)35-22-18(17(27)16(26)14(8-24)33-22)34-20(30)10-2-4-11(25)5-3-10/h2-5,9,12,14-18,21-22,24-27,31H,6-8H2,1H3,(H,28,29)/t12-,14+,15-,16+,17-,18+,21+,22-,23+/m1/s1
InChIKey: RFCSGMIUBXUYSE-VQIZJOCYSA-N
DeepSMILES: OC[C@@H]O[C@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)O)))))))[C@H][C@@H][C@H]6O))O))OC=O)cccccc6))O
Scaffold Graph/Node/Bond level: O=C(OC1CCCOC1OC1OC=CC2CCCC21)c1ccccc1
Scaffold Graph/Node level: OC(OC1CCCOC1OC1OCCC2CCCC21)C1CCCCC1
Scaffold Graph level: CC(CC1CCCCC1CC1CCCC2CCCC21)C1CCCCC1
Functional groups: CO; cO; CO[C@H](O[C@H]1CCC(C(=O)O)=CO1)C; cC(=O)OC

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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: Iridoids monoterpenoids

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Synonymous chemical names:
2-p-hydroxybenzoyl mussaenosidic acid, 2’-p-hydroxybenzoylmussaenosidic acid

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External chemical identifiers:
CID:CID_16655052; ChEMBL:CHEMBL239350; ZINC:ZINC000028891374

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Chemical structure download