Summary

SMILES: CCCC[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/C46H82O25/c1-5-6-15-23(16-13-11-9-7-8-10-12-14-17-26(49)50)65-46-41(32(56)29(53)25(19-48)67-46)71-43-36(60)33(57)38(21(3)63-43)68-45-37(61)40(70-44-35(59)31(55)28(52)24(18-47)66-44)39(22(4)64-45)69-42-34(58)30(54)27(51)20(2)62-42/h20-25,27-48,51-61H,5-19H2,1-4H3,(H,49,50)/t20-,21-,22-,23-,24+,25+,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42-,43-,44-,45-,46+/m0/s1
InChIKey: VYHLREQIJTXJPX-LZAQUJCFSA-N
DeepSMILES: CCCC[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
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
Functional groups: CC(=O)O; CO; CO[C@@H](C)OC; CO[C@H](C)OC

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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

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Synonymous chemical names:
turpethinic acid b

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External chemical identifiers:
CID:102294785

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Chemical structure download