Summary

IMPPAT Phytochemical identifier: IMPHY010381

Phytochemical name: 19-Formyl-ent-kauran-17-oic acid

Synonymous chemical names:
19-formyl-ent-kauran-17-oic acid

External chemical identifiers:
CID:5481055

---

Chemical structure information

SMILES:
O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)[C@@H](C1)C(=O)O)C

InChI:
InChI=1S/C20H30O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h12-16H,3-11H2,1-2H3,(H,22,23)/t13-,14-,15-,16+,18+,19-,20+/m1/s1

InChIKey:
KVKFKHMIIMGSRS-ZDHQBLGZSA-N

DeepSMILES:
O=C[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)[C@@H]C7)C=O)O)))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

Scaffold Graph level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norkaurane diterpenoids

NP-Likeness score: 2.983

---

Chemical structure download