Summary

IMPPAT Phytochemical identifier: IMPHY014341

Phytochemical name: (2E,4E)-5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid

Synonymous chemical names:
aeginetic acid

External chemical identifiers:
CID:15693867, ZINC:ZINC000013308490

---

Chemical structure information

SMILES:
OC(=O)/C=C(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)C

InChI:
InChI=1S/C15H24O4/c1-11(10-12(16)17)6-9-15(19)13(2,3)7-5-8-14(15,4)18/h6,9-10,18-19H,5,7-8H2,1-4H3,(H,16,17)/b9-6+,11-10+/t14-,15-/m1/s1

InChIKey:
JJYFOQHXDGGLPW-PEMDADCSSA-N

DeepSMILES:
OC=O)/C=C/C=C/[C@@]O)CC)C)CCC[C@@]6C)O)))))))))C

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

---

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: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-), Apocarotenoids(ε-)

NP-Likeness score: 2.507

---

Chemical structure download