Summary

IMPPAT Phytochemical identifier: IMPHY015652

Phytochemical name: (E)-sesquithujen-12-al

Synonymous chemical names:
(e)-sesquithujen-12-al

External chemical identifiers:
CID:91747475

---

Chemical structure information

SMILES:
O=C/C(=C/CC[C@@H]([C@@]12CC=C([C@H]2C1)C)C)/C

InChI:
InChI=1S/C15H22O/c1-11(10-16)5-4-6-13(3)15-8-7-12(2)14(15)9-15/h5,7,10,13-14H,4,6,8-9H2,1-3H3/b11-5+/t13-,14+,15+/m0/s1

InChIKey:
XKPPRLYPVCYPRO-PPUYGKSJSA-N

DeepSMILES:
O=C/C=C/CC[C@@H][C@]CC=C[C@H]5C6))C)))))C)))))/C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC2C1

Scaffold Graph/Node level:
C1CC2CC2C1

Scaffold Graph level:
C1CC2CC2C1

---

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, Monoterpenoids

NP Classifier Class: Cyclobisabolane sesquiterpenoids, Thujane monoterpenoids

NP-Likeness score: 3.397

---

Chemical structure download