3-Hexanone (BioCAD00000019811)

feces urine plant natural products

Metabolite Card

Formula: C6H12O (100.0888)
SMILES: CCCC(=O)CC

Synonyms [en]

hexan-3-one; 3-hexanone; 3-Oxohexane; ethyl propyl ketone; Ethyl n-propyl ketone; n-C3H7COC2H5

Reviewed

Last reviewed on 2024-06-28.

Cite this Page

3-Hexanone. 数据之源，洞见之始. SMRUCC genomics institute, a synthetic life researcher from China. https://biocad_registry.innovation.ac.cn/s/(-)-arctiin (retrieved 2026-01-03) (CAD Registry RN: BioCAD00000019811). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Note

3-Hexanone, also known as 3-oxohexane or hexan-3-one, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 3-Hexanone is a very hydrophobic molecule, practically insoluble in water and relatively neutral. 3-Hexanone is an ether and grape tasting compound. Outside of the human body, 3-Hexanone has been detected, but not quantified in, several different foods, such as pepper (capsicum), oregon yampahs, cinnamons, cloudberries, and cardamoms. 3-Hexanone, with regard to humans, has been found to be associated with several diseases such as nonalcoholic fatty liver disease, pervasive developmental disorder not otherwise specified, autism, and perillyl alcohol administration for cancer treatment. 3-hexanone has also been linked to the inborn metabolic disorder celiac disease.

Entity Information

DBLinks

Other DBLinks
  • CAS Registry Number: 589-38-8
  • CAS Registry Number: 63072-44-6
  • PubChem: 11509
  • ChEBI: ChEBI:89891
  • HMDB: HMDB0000753
  • LipidMaps: LMFA12000049
  • BioCyc: CPD-13223
  • NCBI MeSH: 3-hexanone
  • Wikipedia: 3-Hexanone
  • RefMet: RM0153393
  • MoNA: HMDB0000753_c_ms_99605
  • MoNA: HMDB0000753_c_ms_99606
  • MoNA: HMDB0000753_ms_ms_1077
  • MoNA: HMDB0000753_ms_ms_1078
  • MoNA: HMDB0000753_ms_ms_1079
  • MoNA: JP000267
  • MoNA: JP006455
  • Metlin: METLIN_98104
  • Coconut NaturalProduct: CNP0248158.0

Class / Ontology

Metabolic Network
ID EC Number Name
Rhea:RHEA:54845 hexan-3-one + NADPH + O2 + H+ => ethyl butanoate + NADP+ + H2O
Rhea:RHEA:54846 ethyl butanoate + NADP+ + H2O => hexan-3-one + NADPH + O2 + H+
Rhea:RHEA:54847 hexan-3-one + NADPH + O2 + H+ <=> ethyl butanoate + NADP+ + H2O
Rhea:RHEA:54849 hexan-3-one + NADPH + O2 + H+ => propyl propanoate + NADP+ + H2O
Rhea:RHEA:54850 propyl propanoate + NADP+ + H2O => hexan-3-one + NADPH + O2 + H+
Rhea:RHEA:54851 hexan-3-one + NADPH + O2 + H+ <=> propyl propanoate + NADP+ + H2O
Rhea:RHEA:66445 hexan-3-one + NADP+ => (E)-4-hexen-3-one + NADPH + H+
Rhea:RHEA:66446 (E)-4-hexen-3-one + NADPH + H+ => hexan-3-one + NADP+
Rhea:RHEA:66447 hexan-3-one + NADP+ <=> (E)-4-hexen-3-one + NADPH + H+
Rhea:RHEA:76944 3-aminohexane + NADP+ + H2O => hexan-3-one + NH4+ + NADPH + H+
Rhea:RHEA:76945 hexan-3-one + NH4+ + NADPH + H+ => 3-aminohexane + NADP+ + H2O
Rhea:RHEA:76946 3-aminohexane + NADP+ + H2O <=> hexan-3-one + NH4+ + NADPH + H+
BioCyc:RXN-12296 1.3.1.- CPD-13222 + NADPH + PROTON --> CPD-13223 + NADP
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Organism Source

Taxonomy Source

  1. Citrullus lanatus [ncbi taxid: 3654]
  2. Homo sapiens [ncbi taxid: 9606]
  3. Monascus purpureus strain CCM 8152 [ncbi taxid: ]
  4. Prunus persica [ncbi taxid: 3760]

Pathway Synthetic

pathway id name
BioCyc:ARA_PWY-6786 detoxification of reactive carbonyls in chloroplasts
BioCyc:META_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:ARA_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:WHEATA_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:WHEATD_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:CACUMINATA_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:CCAPSULARIS_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:CHINESECABBAGE_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:SPIDERFLOWER_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:CLEMENTINE_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:SWEETCHERRY_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:TEA_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:CROSEUS_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:VALLEYOAK_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:MUSKMELON_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:CUCUMBER_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:DROTUNDATA_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:OILPALM_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:EGRANDIS_PWY-6786 detoxification of reactive carbonyls in chloroplasts
PlantCyc:OLONGISTAMINATA_PWY-6786 detoxification of reactive carbonyls in chloroplasts
View All Pathways