MiMeDB: Showing metabocard for Nerolidol (MMDBc0047731)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:40:04 UTC

Update Date

2024-10-06 19:30:47 UTC

Metabolite ID

MMDBc0047731

Metabolite Identification

Common Name

Nerolidol

Description

Nerolidol is found in bitter gourd. Nerolidol is a component of many essential oils. The (S)-enantiomer is the commoner and occurs mostly as the (S)-(E)-isomer. Nerolidol is a flavouring agent. Nerolidol has been shown to exhibit anti-fungal function (PMID 17202684 ). Nerolidol belongs to the family of Sesquiterpenes. These are terpenes with three consecutive isoprene units.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
trans-Nerolidol	ChEMBL
Nerolidol, (S-(e))-isomer	MeSH
Nerolidol, (Z)-isomer	MeSH
Nerolidol, (e)-isomer	MeSH
Nerolidol, (S-(Z))-isomer	MeSH
Peruviol	MeSH
Nerolidol	MeSH
3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol	MeSH

Molecular Formula

C₁₅H₂₆O

Average Mass

222.372

Monoisotopic Mass

222.198365457

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+

InChI Key

FQTLCLSUCSAZDY-SDNWHVSQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown
Bacteria	Actinobacteria	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nerolidol

METLIN ID

Not Available

PubChem Compound

5284507

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Nerolidol (MMDBc0047731)

MOL for #<Metabolite:0x00007f46dc14c740>

3D MOL for #<Metabolite:0x00007f46dc14c740>

3D SDF for #<Metabolite:0x00007f46dc14c740>

3D-SDF for #<Metabolite:0x00007f46dc14c740>

PDB for #<Metabolite:0x00007f46dc14c740>

3D PDB for #<Metabolite:0x00007f46dc14c740>

SMILES for #<Metabolite:0x00007f46dc14c740>

INCHI for #<Metabolite:0x00007f46dc14c740>

Structure for #<Metabolite:0x00007f46dc14c740>

3D Structure for #<Metabolite:0x00007f46dc14c740>