Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.

Tetradecanoate

Synonyms: Myristate, Tetradecoate, N-tetradecoate, N-tetradecan-1-oate, 1-tetradecanecarboxylate, CH3-[CH2]12-COO(-)

THEO_0309006 plant CC BY-NC 4.0

Structure

SMILES	CCCCCCCCCCCCCC(=O)[O-]
InChIKey	TUNFSRHWOTWDNC-UHFFFAOYSA-M

Properties

Exact mass	227.20
LogP	3.44
TPSA	40.1
HBA	2.0
HBD	0.0
Rings	0.0
Rotatable bonds	12.0

Provenance

Primary source	COCONUT
Also found in	COCONUT IMPPAT
Attested species	Acorus tatarinowii; Apis cerana; Arachis hypogaea
Geographic regions	Central Asia, East Asia, Latin America, Russia/CIS, South Asia
References	—
License	CC BY-NC 4.0
License provenance	Resolved via most-restrictive-wins across 2 attesting sources. COCONUT: CC BY 4.0 IMPPAT: CC BY-NC 4.0

Taxonomic classification

Kingdom	plant (resolved)
Phylum	Streptophyta (resolved)
Class	Liliopsida (resolved)
Order	Acorales (resolved)
Family	Acoraceae (resolved)
Genus	Acorus (resolved)
Attested kingdoms	plant, animal
Attested lineages	plant › Streptophyta › Magnoliopsida › Acorales › Acoraceae › Acorus plant › Streptophyta › Magnoliopsida › Fabales › Fabaceae › Arachis animal › Arthropoda › Insecta › Hymenoptera › Apidae › Apis
Attested genera	Acorus, Arachis, Apis
Attested families	Acoraceae, Apidae, Fabaceae
Native to (continents)	Asia-temperate, Southern america (WCVP)
Native to (regions)	Central Asia, China, Eastern Asia, Russian Far East, Western South America (WCVP TDWG level 2)

Chemical classification

Hydroxy-hydroperoxyeicosatrienoic acids Curated

Eicosanoids → Fatty acids

Chemical class (see Help for how classes are assigned)

NPClassifier class	Hydroxy-hydroperoxyeicosatrienoic acids
NPClassifier superclass	Eicosanoids
NPClassifier pathway	Alkaloids
ClassyFire superclass	—
Inferred class	—
ChEBI ID	CHEBI:30807
ChEBI name	tetradecanoate
IUPAC name	tetradecanoate
Definition (ChEBI)	A long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3.

NPClassifier hierarchy

Hydroxy-hydroperoxyeicosatrienoic acids → Eicosanoids → Fatty acids

Stereoisomer family overview

3 family members; click any structure to navigate.

Label font | Subfigure size | SVG PDF PNG

InChIKey family (full 27-character InChIKey)

3 compounds in the corpus share the connectivity prefix TUNFSRHWOTWDNC. They are partitioned below by the type of variation: true stereoisomers, stereo-unspecified entries, and protonation/charge variants.

Compound	InChIKey (stereo / proton)	Source	License
Reference compound
THEO_0309006 (this compound)	TUNFSRHWOTWDNC-UHFFFAOYSA-M	COCONUT	CC BY-NC 4.0
Stereoisomers (1 entry with different stereo configuration)
THEO_0807174	TUNFSRHWOTWDNC-RZVOLPTOSA-M	COCONUT	CC BY 4.0
Protonation and charge states (1 entry with a different charge state)
THEO_0848635	TUNFSRHWOTWDNC-UHFFFAOYSA-N	IMPPAT	Unspecified

ADMET Predictions (ADMET-AI)

Lipinski	4.0000
QED	0.4791
stereo_centers	0.0000
PAINS_alert	0.0000
BRENK_alert	1.0000
NIH_alert	2.0000
AMES	0.0086
BBB_Martins	0.9929
Bioavailability_Ma	0.7264
CYP1A2_Veith	0.6967
CYP2C19_Veith	0.2046
CYP2C9_Substrate_CarbonMangels	0.2420
CYP2C9_Veith	0.0891
CYP2D6_Substrate_CarbonMangels	0.2881
CYP2D6_Veith	0.0155
CYP3A4_Substrate_CarbonMangels	0.5624
CYP3A4_Veith	0.0119
Carcinogens_Lagunin	0.0836
ClinTox	0.0102
DILI	0.2651
HIA_Hou	1.0000
NR_AR_LBD	0.0031
NR_AR	0.0228
NR_AhR	0.0024
NR_Aromatase	0.0039
NR_ER_LBD	0.0086
NR_ER	0.0794
NR_PPAR_gamma	0.0144
PAMPA_NCATS	0.9893
Pgp_Broccatelli	0.0922
SR_ARE	0.0192
SR_ATAD5	0.0013
SR_HSE	0.0114
SR_MMP	0.0119
SR_p53	0.0025
Skin_Reaction	0.7733
hERG	0.1652
Caco2_Wang	-4.2920
Clearance_Hepatocyte_AZ	113.9464
Clearance_Microsome_AZ	61.7139
Half_Life_Obach	14.7636
HydrationFreeEnergy_FreeSolv	-2.7573
LD50_Zhu	1.5143
Lipophilicity_AstraZeneca	2.5930
PPBR_AZ	93.6367
Solubility_AqSolDB	-4.8804
VDss_Lombardo	5.6870

Show all ADMET

External links

Google PubChem COCONUT ChEBI KEGG MetaboLights JSON ADMET