Summary

IMPPAT Phytochemical identifier: IMPHY001133

Phytochemical name: Turpethic acid A

Synonymous chemical names:
turpethinic acid a

External chemical identifiers:
CID:102294784

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Chemical structure information

SMILES:
CCC[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)CCCCCCCCCCC(=O)O

InChI:
InChI=1S/C45H80O25/c1-5-14-22(15-12-10-8-6-7-9-11-13-16-25(48)49)64-45-40(31(55)28(52)24(18-47)66-45)70-42-35(59)32(56)37(20(3)62-42)67-44-36(60)39(69-43-34(58)30(54)27(51)23(17-46)65-43)38(21(4)63-44)68-41-33(57)29(53)26(50)19(2)61-41/h19-24,26-47,50-60H,5-18H2,1-4H3,(H,48,49)/t19-,20-,21-,22-,23+,24+,26-,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,45+/m0/s1

InChIKey:
UGQXYJHYUCPHQY-PUPVUCAKSA-N

DeepSMILES:
CCC[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))))))))))O))O))))))CCCCCCCCCCC=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCCCC4)C(CC4CCCCC4)C3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Saccharolipids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Resin glycosides

NP-Likeness score: 1.098

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Chemical structure download