Summary

IMPPAT Phytochemical identifier: IMPHY007512

Phytochemical name: Lantanose B

Synonymous chemical names:
lantanose b

External chemical identifiers:
CID:3083407

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Chemical structure information

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

InChI:
InChI=1S/C36H62O31/c37-1-8-15(43)20(48)25(53)32(59-8)58-7-14(65-34-27(55)22(50)17(45)10(3-39)61-34)31(67-36-29(57)24(52)19(47)12(5-41)63-36)30(66-35-28(56)23(51)18(46)11(4-40)62-35)13(6-42)64-33-26(54)21(49)16(44)9(2-38)60-33/h6,8-41,43-57H,1-5,7H2/t8-,9-,10-,11-,12-,13+,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36-/m1/s1

InChIKey:
QOFRQWRQGKHJOD-JVUSUTMOSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC(OC2CCCCO2)C(OC2CCCCO2)C(COC2CCCCO2)OC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OCC(OC2CCCCO2)C(OC2CCCCO2)C(COC2CCCCO2)OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CCC(CC2CCCCC2)C(CC2CCCCC2)C(CCC2CCCCC2)CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Polysaccharides

NP-Likeness score: 0.676

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Chemical structure download