Summary

IMPPAT Phytochemical identifier: IMPHY014416

Phytochemical name: (2,4-cis and trans)-Mosinone A

Synonymous chemical names:
2,4-(cis and trans)-mosinone a

External chemical identifiers:
CID:44566673, ChEMBL:CHEMBL501021

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Chemical structure information

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

InChI:
InChI=1S/C36H62O7/c1-3-4-5-6-7-8-9-10-11-12-15-22-32(39)34-24-25-35(43-34)33(40)23-16-13-14-19-30(38)20-17-18-21-31-27-29(26-28(2)37)36(41)42-31/h11-12,29,31-35,39-40H,3-10,13-27H2,1-2H3/b12-11-/t29?,31-,32-,33-,34-,35-/m1/s1

InChIKey:
MFMVPOLQJBZZHS-UCOKPGBNSA-N

DeepSMILES:
CCCCCCCCC/C=CCC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCCCC=O)CCCC[C@@H]CCC=O)O5))CC=O)C))))))))))))))))O))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCCCCCC1CCCO1)CCCCC1CCC(=O)O1

Scaffold Graph/Node level:
OC(CCCCCCC1CCCO1)CCCCC1CCC(O)O1

Scaffold Graph level:
CC(CCCCCCC1CCCC1)CCCCC1CCC(C)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: 1.942

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Chemical structure download