Summary

IMPPAT Phytochemical identifier: IMPHY001684

Phytochemical name: (1aR,4aR,7aR,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,7a,7b-hexahydro-1aH-cyclopropa[e]azulene

Synonymous chemical names:
beta-spathulene, β-spathulene

External chemical identifiers:
CID:15923779, ZINC:ZINC000230085858

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Chemical structure information

SMILES:
CC1=CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C

InChI:
InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,11-14H,1,6-8H2,2-4H3/t11-,12+,13+,14+/m0/s1

InChIKey:
HDUMORZKKNOYSS-REWJHTLYSA-N

DeepSMILES:
CC=CC[C@@H][C@@H]5[C@H][C@H]C3C)C))CCC7=C

Functional groups:
C=C(C)C, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC2C2C=CCC12

Scaffold Graph/Node level:
CC1CCC2CC2C2CCCC12

Scaffold Graph level:
CC1CCC2CC2C2CCCC12

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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: Aromadendrane sesquiterpenoids

NP-Likeness score: 3.266

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Chemical structure download