Summary

IMPPAT Phytochemical identifier: IMPHY009699

Phytochemical name: trans-Isolongifolanone

Synonymous chemical names:
(trans)-isolongifolanone, trans-isolongifolanone

External chemical identifiers:
CID:6427070

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Chemical structure information

SMILES:
O=C1CCC([C@]23C1C(C)(C)[C@@H](C3)CC2)(C)C

InChI:
InChI=1S/C15H24O/c1-13(2)7-6-11(16)12-14(3,4)10-5-8-15(12,13)9-10/h10,12H,5-9H2,1-4H3/t10-,12?,15-/m1/s1

InChIKey:
VCOCESNMLNDPLX-KCOKAVLFSA-N

DeepSMILES:
O=CCCC[C@@]C6CC)C)[C@@H]C5)CC6))))))C)C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC23CCC(CC12)C3

Scaffold Graph/Node level:
OC1CCCC23CCC(CC12)C3

Scaffold Graph level:
CC1CCCC23CCC(CC12)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Longifolane sesquiterpenoids

NP-Likeness score: 2.388

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Chemical structure download