Summary

IMPPAT Phytochemical identifier: IMPHY006246

Phytochemical name: (2R,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol

Synonymous chemical names:
safynol

External chemical identifiers:
CID:6442707, ZINC:ZINC000005132725

---

Chemical structure information

SMILES:
C/C=C/C#CC#CC#C/C=C/[C@H](CO)O

InChI:
InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m1/s1

InChIKey:
GVCJUCQUVWZELI-DXFRQSKKSA-N

DeepSMILES:
C/C=C/C#CC#CC#C/C=C/[C@H]CO))O

Functional groups:
C/C=C/C#CC#CC#C/C=C/C, CO

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols, Hydrocarbons

NP-Likeness score: 2.899

---

Chemical structure download