Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004825

Phytochemical name: Neophaseic acid

Synonymous chemical names:
Neophaseic acid, neophaseic acid

External chemical identifiers:
CID:CID_52921581, ChEBI:CHEBI:62069

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Chemical structure information

SMILES:
[O-]C(=O)/C=C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)/C

InChI:
InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t13-,14-,15+/m1/s1

InChIKey:
IZGYIFFQBZWOLJ-UUZREKTLSA-M

DeepSMILES:
[O-]C=O)/C=C\C=C\[C@]O)[C@@]C)CO[C@]5C)CC=O)C7))))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2COC(C1)C2

Scaffold Graph/Node level:
OC1CC2COC(C1)C2

Scaffold Graph level:
CC1CC2CCC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-), Apocarotenoids(ε-)

NP-Likeness score: 2.409

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Chemical structure download