Summary

IMPPAT Phytochemical identifier: IMPHY000465

Phytochemical name: Geraniinic acid

Synonymous chemical names:
geraniinic acid

Chemical structure information

SMILES:
O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)C(=O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)48)37(60)68-41-33(57)35-34(66-39(62)11-5-17(46)27(51)31(55)22(11)20-9(36(58)59)3-15(44)25(49)29(20)53)19(65-41)7-64-38(61)10-4-16(45)26(50)30(54)21(10)23-12(40(63)67-35)6-18(47)28(52)32(23)56/h1-6,19,33-35,41-57H,7H2,(H,58,59)/t19-,33-,34-,35-,41+/m1/s1

InChIKey:
OPGOQMMYBSLCLK-YLONXCKZSA-N

DeepSMILES:
O[C@H][C@@H]O[C@H][C@H][C@@H]6OC=O)cccO)ccc6-ccC=O)OC%16)))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6cccccc6O))O))O)))C=O)O)))))O))O))))))))))OC=O)cccO)ccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2OC(=O)c3ccccc3-c3ccccc3C(=O)OCC(O1)C2OC(=O)c1ccccc1-c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2OC(O)C3CCCCC3C3CCCCC3C(O)OCC(O1)C2OC(O)C1CCCCC1C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC(C1)C2CC(C)C1CCCCC1C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.166

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Chemical structure download