Summary

IMPPAT Phytochemical identifier: IMPHY001383

Phytochemical name: Otivarin

Synonymous chemical names:
otivarin

External chemical identifiers:
CID:102574800

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Chemical structure information

SMILES:
CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@H]1CCC(O1)CCCCCCCCC[C@@H]1C(=O)O[C@H]([C@@H]1O)C)O)O)O

InChI:
InChI=1S/C37H68O8/c1-3-4-5-6-7-11-14-17-20-30(38)34-25-26-35(45-34)32(40)23-22-31(39)33-24-21-28(44-33)18-15-12-9-8-10-13-16-19-29-36(41)27(2)43-37(29)42/h27-36,38-41H,3-26H2,1-2H3/t27-,28?,29-,30-,31+,32+,33+,34+,35+,36-/m0/s1

InChIKey:
BIXWLUMDIFSPDE-UEXGOLEZSA-N

DeepSMILES:
CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CC[C@H][C@H]CCCO5)CCCCCCCCC[C@@H]C=O)O[C@H][C@@H]5O))C))))))))))))))))))O))))O))))))O

Functional groups:
CO, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCC1CCC(CCCCC2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Linear polyketides

NP Classifier Class: Acetogenins

NP-Likeness score: 1.56

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Chemical structure download