Summary

SMILES: OC[C@H]1O[C@@H](O[C@@H]2CC(C(=O)O)(C(=O)O)C3[C@@](C2)(C)[C@@H]2CC[C@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C
InChI: InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17-,18+,19-,20?,22+,23-,24+,25-,26+,29+,30+/m0/s1
InChIKey: AQFATIOBERWBDY-SRIINCLRSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@@H]CCC=O)O))C=O)O))C[C@@]C6)C)[C@@H]CC[C@H]C[C@@]6CC%10))[C@@H]O)C5=C)))))))))))))))[C@@H][C@H][C@@H]6OS=O)=O)O))))OS=O)=O)O))))OC=O)CCC)C
Scaffold Graph/Node/Bond level: C=C1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3
Scaffold Graph/Node level: CC1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3
Scaffold Graph level: CC1CC23CCC4CCC(CC5CCCCC5)CC4C2CCC1C3
Functional groups: C=C(C)C; CC(=O)O; CC(=O)OC; CO; COS(=O)(=O)O; CO[C@@H](C)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: Diterpenoids
NP Classifier Class: Norkaurane diterpenoids

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Synonymous chemical names:
carboxyatractyloside

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External chemical identifiers:
CID:102004836

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Chemical structure download