Summary

IMPPAT Phytochemical identifier: IMPHY010392

Phytochemical name: Marsectobiose

Synonymous chemical names:
pachybiose

External chemical identifiers:
CID:12311223, ZINC:ZINC000238737605

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Chemical structure information

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

InChI:
InChI=1S/C14H26O8/c1-7(16)12(9(19-3)5-6-15)22-14-11(18)13(20-4)10(17)8(2)21-14/h6-14,16-18H,5H2,1-4H3/t7-,8-,9-,10-,11-,12-,13+,14+/m1/s1

InChIKey:
ZCJHHFURBPUVPW-NCKBLKPWSA-N

DeepSMILES:
O=CC[C@H][C@@H][C@H]O)C))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))OC)))O)))))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Carbohydrates

NP-Likeness score: 2.358

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Chemical structure download