Summary

IMPPAT Phytochemical identifier: IMPHY009952

Phytochemical name: beta-Elemenal

Synonymous chemical names:
(-)elema-1,3,11(13)-trien-12-al, (–)-elema-1,3,11(13)-trien-12-al

External chemical identifiers:
CID:11651448, ZINC:ZINC000015150074, SureChEMBL:SCHEMBL14215827

---

Chemical structure information

SMILES:
O=CC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C

InChI:
InChI=1S/C15H22O/c1-6-15(5)8-7-13(12(4)10-16)9-14(15)11(2)3/h6,10,13-14H,1-2,4,7-9H2,3,5H3/t13-,14+,15-/m1/s1

InChIKey:
DJZHNAGRSWMVPA-QLFBSQMISA-N

DeepSMILES:
O=CC=C)[C@@H]CC[C@@][C@@H]C6)C=C)C)))C)C=C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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: Elemane sesquiterpenoids

NP-Likeness score: 3.245

---

Chemical structure download