Summary

IMPPAT Phytochemical identifier: IMPHY001132

Phytochemical name: Turpethic acid C

Synonymous chemical names:
turpethinic acid c

External chemical identifiers:
CID:102294786

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Chemical structure information

SMILES:
CCCCC[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/C47H84O25/c1-5-6-13-16-24(17-14-11-9-7-8-10-12-15-18-27(50)51)66-47-42(33(57)30(54)26(20-49)68-47)72-44-37(61)34(58)39(22(3)64-44)69-46-38(62)41(71-45-36(60)32(56)29(53)25(19-48)67-45)40(23(4)65-46)70-43-35(59)31(55)28(52)21(2)63-43/h21-26,28-49,52-62H,5-20H2,1-4H3,(H,50,51)/t21-,22-,23-,24-,25+,26+,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46-,47+/m0/s1

InChIKey:
DNSZZQYTCBYJME-LJYPKPPPSA-N

DeepSMILES:
CCCCC[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: 1.039

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Chemical structure download