Summary

IMPPAT Phytochemical identifier: IMPHY002282

Phytochemical name: Microphyllic acid

Synonymous chemical names:
microphyllic acid

External chemical identifiers:
CID:101304451

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Chemical structure information

SMILES:
CCCCCC(O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H](C2O)O)O)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C)[C@@H]([C@H](C1O)O)O)O)O)CCCCCCCCCC(=O)O

InChI:
InChI=1S/C46H82O24/c1-6-7-13-16-24(17-14-11-9-8-10-12-15-18-26(47)48)66-45-37(59)40(29(51)22(4)64-45)70-46-38(60)41(30(52)23(5)65-46)69-44-36(58)33(55)39(68-43-35(57)32(54)28(50)21(3)63-43)25(67-44)19-61-42-34(56)31(53)27(49)20(2)62-42/h20-25,27-46,49-60H,6-19H2,1-5H3,(H,47,48)/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-/m1/s1

InChIKey:
JPOGVOACVHMHGL-ZKCDGTGRSA-N

DeepSMILES:
CCCCCCO[C@H]O[C@H]C)[C@@H][C@@H][C@@H]6O))O[C@H]O[C@@H]C)[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@@H][C@H]C6O))O))O)))))))[C@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]C)[C@@H][C@H]C6O))O))O))))))))))))O)))))))O))))))CCCCCCCCCC=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2OC(OC3CCOC(OC4CCOCC4)C3)CCC2OC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2OC(OC3CCOC(OC4CCOCC4)C3)CCC2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CC(CC3CCCC(CC4CCCCC4)C3)CCC2CC2CCCCC2)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: 1.073

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Chemical structure download