Summary

IMPPAT Phytochemical identifier: IMPHY001954

Phytochemical name: Ambap17754-44-8

Synonymous chemical names:
atractyloside

External chemical identifiers:
CID:118701294

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2C[C@@H](C(=O)O)C3[C@](C2)(C)C2CC[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.[K+].[K+]

InChI:
InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17-,18-,19?,20-,21?,23-,24+,25-,26+,28-,29-,30-;;/m1../s1

InChIKey:
IUCNQFHEWLYECJ-BDQDKTDDSA-L

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]C[C@@H]C=O)O))C[C@]C6)C)CCC[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.[K+].[K+]

Functional groups:
C=C(C)C, CC(=O)O, CC(=O)OC, CO, COS(=O)(=O)[O-], CO[C@@H](C)OC, [K+]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3

Scaffold Graph/Node level:
CC1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3

Scaffold Graph level:
CC1CC23CCC4CCC(CC5CCCCC5)CC4C2CCC1C3

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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

NP-Likeness score: 2.123

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Chemical structure download