Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013544

Phytochemical name: Panaquinquecol 4

Synonymous chemical names:
pq-4

External chemical identifiers:
CID:CID_10468587, ChEBI:CHEBI:174625, SureChEMBL:SCHEMBL9360537

---

Chemical structure information

SMILES:
CCCCCCCC1OC1CC#CC#CC(=O)C1CO1

InChI:
InChI=1S/C17H22O3/c1-2-3-4-5-8-11-15-16(20-15)12-9-6-7-10-14(18)17-13-19-17/h15-17H,2-5,8,11-13H2,1H3

InChIKey:
ZDTPCVGIYZHVNO-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC3CC#CC#CC=O)CCO3

Functional groups:
CC1OC1C, CC#CC#CC(=O)C1CO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C#CC#CCC1CO1)C1CO1

Scaffold Graph/Node level:
OC(CCCCCC1CO1)C1CO1

Scaffold Graph level:
CC(CCCCCC1CC1)C1CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 1.775

---

Chemical structure download