Summary

IMPPAT Phytochemical identifier: IMPHY004216

Phytochemical name: (1S,2S,7S,8S)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene

Synonymous chemical names:
longipinene, longipinene*

External chemical identifiers:
CID:91753627, ZINC:ZINC000102945317

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Chemical structure information

SMILES:
CC1=CC[C@H]2[C@H]3[C@@H]1[C@@]2(C)CCCC3(C)C

InChI:
InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15-/m0/s1

InChIKey:
HICYDYJTCDBHMZ-XFMPKHEZSA-N

DeepSMILES:
CC=CC[C@H][C@H][C@@H]6[C@@]4C)CCCC7C)C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCCCC2C3C1

Scaffold Graph/Node level:
C1CCC2C3CCCC2C3C1

Scaffold Graph level:
C1CCC2C3CCCC2C3C1

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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: Sesquiterpenoids

NP Classifier Class: Longipinane sesquiterpenoids

NP-Likeness score: 3.117

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Chemical structure download