Summary

SMILES: OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=C[C@@H](C3)O)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C27H36O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,11,13-14,16-22,25,28-32H,7-10H2,1-3H3/t13-,14+,16-,17+,18-,19+,20+,21-,22+,25-,26+,27-/m0/s1
InChIKey: XUOAZZCHOKUHCF-FVAQCFFJSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@@H]C[C@@H]C=O)O[C@@H]C[C@]6[C@H][C@]%10C)C=C[C@@H]C6)O)))C=O)OC))))))C)))ccocc5))))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1OC(c2ccoc2)CC2C1CC(OC1CCCCO1)C1C=CCCC12
Scaffold Graph/Node level: OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1CCCCC12
Scaffold Graph level: CC1CC(C2CCCC2)CC2C1CC(CC1CCCCC1)C1CCCCC12
Functional groups: CO; COC(=O)C(C)=CC; COC(C)=O; CO[C@@H](C)OC; coc

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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: Diterpenoids
NP Classifier Class: Colensane and Clerodane diterpenoids

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Synonymous chemical names:
borapetoside b

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External chemical identifiers:
CID:91884898

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Chemical structure download