Summary

IMPPAT Phytochemical identifier: IMPHY000266

Phytochemical name: Itrabin

Synonymous chemical names:
itrabin

External chemical identifiers:
CID:101949518, ZINC:ZINC000036242697

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Chemical structure information

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

InChI:
InChI=1S/C35H64O7/c1-3-4-5-6-7-11-14-17-20-28(36)30-22-24-32(41-30)33-25-23-31(42-33)29(37)21-18-15-12-9-8-10-13-16-19-27-34(38)26(2)40-35(27)39/h26-34,36-38H,3-25H2,1-2H3/t26-,27-,28-,29+,30+,31+,32+,33+,34-/m0/s1

InChIKey:
OXYUXHXSELOKOO-FCLPELCPSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCC1CCCCCCCCCCCC1CCC(C2CCCO2)O1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCC1CCC(C2CCCO2)O1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCC1CCC(C2CCCC2)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: 1.532

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Chemical structure download