Bovine Metabolome Database: Showing metabocard for 12-Hydroxydodecanoic acid (BMDB0002059)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:50:33 UTC

Update Date

2020-04-22 15:09:35 UTC

BMDB ID

BMDB0002059

Secondary Accession Numbers

BMDB02059

Metabolite Identification

Common Name

12-Hydroxydodecanoic acid

Description

12-Hydroxydodecanoic acid, also known as 12-hydroxy lauric acid or 2-hydroxy-dodecanoate, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review a significant number of articles have been published on 12-Hydroxydodecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
12-Hydroxy lauric acid	ChEBI
2-Hydroxy-dodecanoic acid	ChEBI
Omega-hydroxy lauric acid	ChEBI
Omega-hydroxydodecanoic acid	ChEBI
Omega-OH dodecanoic acid	ChEBI
Omega-OH lauric acid	ChEBI
12-Hydroxy laate	Generator
12-Hydroxy laic acid	Generator
2-Hydroxy-dodecanoate	Generator
Omega-hydroxy laate	Generator
Omega-hydroxy laic acid	Generator
Omega-hydroxydodecanoate	Generator
Omega-OH dodecanoate	Generator
Omega-OH laate	Generator
Omega-OH laic acid	Generator
12-Hydroxydodecanoate	Generator
12-Hydroxylaurate	HMDB
12-Hydroxylauric acid	HMDB, MeSH
Omega hydroxy dodecanoate	HMDB
Omega hydroxy dodecanoic acid	HMDB
Omega-hydroxylauric acid	MeSH, HMDB
12-Hydroxydodecanoic acid	ChEBI
Sabinate	Generator, HMDB

Chemical Formula

C₁₂H₂₄O₃

Average Molecular Weight

216.3172

Monoisotopic Molecular Weight

216.172544634

IUPAC Name

12-hydroxydodecanoic acid

Traditional Name

12-hydroxydodecanoic acid

CAS Registry Number

505-95-3

SMILES

OCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)

InChI Key

ZDHCZVWCTKTBRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Straight chain fatty acid
Fatty acyl
Fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

medium-chain fatty acid (CHEBI:39567 )
omega-hydroxy fatty acid (CHEBI:39567 )
Hydroxy fatty acids (C08317 )
Hydroxy fatty acids (LMFA01050039 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.5	ALOGPS
logP	3.04	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	60.61 m³·mol⁻¹	ChemAxon
Polarizability	26.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053v-9100000000-a92cb682b3bdad87a6b8	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000t-9600000000-80739833ebc1d91a8f41	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053v-9100000000-a92cb682b3bdad87a6b8	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000t-9600000000-80739833ebc1d91a8f41	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8900000000-cca19c514cbd27e8ceb0	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9661000000-4b85552e5625e377c6ba	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-014i-1790000000-86939bdc2617444c9391	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200000000-897a99eb6e667c5ecef1	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-bf2f637495ab7368ab08	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9500000000-8b9aea66eb0e0ded6c6b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-9dcbfcf4beef873ee06a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0190000000-472d75ec2602139f5cc6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-9200000000-6ad7fc879c5d723218a0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0910000000-844a5190b2e310ec626f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-1900000000-499d158a0890694b2f7d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07gv-9600000000-cc905025c302321c2c33	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0790000000-ba75e81dad07b4533bfa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-1920000000-64041ca2f1e9970c6e5e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4m-9600000000-2c68993598743f556da6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0190000000-9d7bab7f261095aca280	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-2890000000-c7f539a275c9a02bb82b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9400000000-276cebbd2318c8b4ae1d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0671-9410000000-b1c59c70e8e4ae8d9b2f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avi-9100000000-b3eb89584383f4392851	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-c3285b34ced442e30df5	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	Not Available	View in JSpectraViewer