Summary

IMPPAT Phytochemical identifier: IMPHY015977

Phytochemical name: Triricinolein

Synonymous chemical names:
triricinolein

External chemical identifiers:
CID:11764524, ChEBI:140471, ZINC:ZINC000161534213, FDASRS:NZ59BAU9ZN, SureChEMBL:SCHEMBL2770151

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Chemical structure information

SMILES:
CCCCCC[C@H](C/C=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=CC[C@@H](CCCCCC)O)COC(=O)CCCCCCC/C=CC[C@@H](CCCCCC)O)O

InChI:
InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,53-/m1/s1

InChIKey:
ZEMPKEQAKRGZGQ-VBJOUPRGSA-N

DeepSMILES:
CCCCCC[C@H]C/C=CCCCCCCCC=O)OCCOC=O)CCCCCCC/C=CC[C@@H]CCCCCC))))))O)))))))))))))))COC=O)CCCCCCC/C=CC[C@@H]CCCCCC))))))O))))))))))))))))))))))))))))O

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Glycerolipids

ClassyFire Subclass: Triradylcglycerols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Glycerolipids

NP Classifier Class: Triacylglycerols

NP-Likeness score: 0.621

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Chemical structure download