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

Tetradecanoic acid

Synonyms: Crodacid, Tetradecoic acid, N-Tetradecoic acid, N-tetradecanoic acid, Acide tetradecanoique, N-Tetradecan-1-oic acid, 1-tetradecanecarboxylic acid, Myristinsaeure, 14, C14, 14:0, 14:00, 544-63-8, MYRISTIC ACID, CH3-[CH2]12-COOH

THEO_0848635 plant Unspecified

Structure

SMILESCCCCCCCCCCCCCC(=O)O
InChIKeyTUNFSRHWOTWDNC-UHFFFAOYSA-N

Properties

Exact mass228.21
LogP4.77
TPSA37.3
HBA1.0
HBD1.0
Rings0.0
Rotatable bonds12.0

Provenance

Primary sourceIMPPAT
Also found in ANPDB CMAUPv2 CSIRO EMNPD FooDB HERB IMPPAT LMDB_Lichen NPASS Phyto4Health SANCDB SMDB_Spice StreptomeDB TM-MC TMDB_Trichoderma phytochemdb TIPdb LOTUS
Attested speciesCurcuma amada; Curcuma amanda; Curcuma aromatica; Curcuma kwangsiensis; Curcuma longa; Curcuma phaeocaulis; Curcuma wenyujin; Aaptos aaptos; Abies alba; Abies marocana +771 more, show all
Geographic regionsAfrica, Australia, Central Asia, East Asia, Europe, Latin America, Middle East, New Zealand, North America, Oceania, Russia/CIS, South Asia, Southeast Asia
References 10.1002/(SICI)1097-0045(199605)28:5<300::AID-PROS5>3.0.CO 10.1002/(SICI)1097-0231(20000415)14:7<608::AID-RCM918>3.0.CO 10.1002/(SICI)1099-1573(199906)13:4<329::AID-PTR458>3.0.CO (+11 more, show all)
PubMed (via ChEBI): PMID:13129458 PMID:15149689 PMID:16509590 PMID:16554156 PMID:19154695 (+11 more)
License Unspecified
License provenance
Resolved via most-restrictive-wins across 18 attesting sources.
ANPDB: CC BY-NC 4.0 CMAUPv2: CC BY 4.0 CSIRO: CC BY-NC 4.0 EMNPD: CC BY 4.0 FooDB: CC BY-NC 4.0 HERB: CC BY-NC 4.0 IMPPAT: CC BY-NC 4.0 LMDB_Lichen: Unspecified LOTUS: CC BY 4.0 NPASS: CC BY-NC 4.0 Phyto4Health: CC BY-NC 4.0 SANCDB: CC BY 4.0 SMDB_Spice: Unspecified StreptomeDB: CC BY-NC 4.0 TIPdb: CC BY-NC 4.0 TM-MC: CC0 TMDB_Trichoderma: Unspecified phytochemdb: CC BY-NC 4.0

Taxonomic classification

Kingdomplant (resolved)
PhylumStreptophyta (resolved)
ClassLiliopsida (resolved)
OrderZingiberales (resolved)
FamilyZingiberaceae (resolved)
GenusCurcuma (resolved)
Attested kingdomsplant, animal, bacteria, fungi, unresolved
Attested lineages
plant › Streptophyta › Magnoliopsida › Zingiberales › Zingiberaceae › Curcuma
plant › Streptophyta › Magnoliopsida › Zingiberales › Zingiberaceae › Elettaria
plant › Streptophyta › Magnoliopsida › Zingiberales › Zingiberaceae › Etlingera
plant › Streptophyta › Magnoliopsida › Zingiberales › Zingiberaceae › Kaempferia
plant › Streptophyta › Magnoliopsida › Zingiberales › Zingiberaceae › Zingiber
 +390 more, show all
Attested generaCurcuma, Elettaria, Etlingera, Kaempferia, Zingiber, Ruellia, Acorus, Actinidia, Achyranthes, Amaranthus, Haloxylon, Allium +382 more, show all
Attested familiesSuberitidae, Pinaceae, Fabaceae, Asteraceae, Amaranthaceae, Ranunculaceae, Acoraceae, Actinidiaceae, Primulaceae, Sapindaceae, Russulaceae, Agaricaceae +171 more, show all
Native to (continents)Europe, Africa, Asia-temperate, Asia-tropical, Australasia, Northern america, Pacific, Southern america, Antarctica (WCVP)
Native to (regions)Eastern Europe, Middle Europe, Southeastern Europe, Southwestern Europe, Northern Africa, Arabian Peninsula, Australia, China, East Tropical Africa, Eastern Asia, Indian Subcontinent, Indo-China, Macaronesia, Malesia, Northeast Tropical Africa, South Tropical Africa, Southern Africa, West Tropical Africa, West-Central Tropical Africa, Western Indian Ocean, Papuasia, Western Asia, Caribbean, Central America, Mexico +26 more, show all (WCVP TDWG level 2)

Chemical classification

Branched fatty acids Curated
Fatty Acids and Conjugates → Fatty acids
Chemical class (see Help for how classes are assigned)
NPClassifier classBranched fatty acids
NPClassifier superclassFatty Acids and Conjugates
NPClassifier pathwayFatty acids
ClassyFire superclassLipids and lipid-like molecules
Inferred class—
ChEBI IDCHEBI:28875
ChEBI nametetradecanoic acid
IUPAC namemyristic acid
Definition (ChEBI)A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat.
NPClassifier hierarchy
  • Branched fatty acids → Fatty Acids and Conjugates → 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_0848635 (this compound) TUNFSRHWOTWDNC-UHFFFAOYSA-N IMPPAT Unspecified
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_0309006 TUNFSRHWOTWDNC-UHFFFAOYSA-M COCONUT CC BY-NC 4.0

ADMET Predictions (ADMET-AI)

Lipinski4.0000
QED0.4884
stereo_centers0.0000
PAINS_alert0.0000
BRENK_alert1.0000
NIH_alert2.0000
AMES0.0078
BBB_Martins0.9161
Bioavailability_Ma0.7749
CYP1A2_Veith0.2598
CYP2C19_Veith0.0580
CYP2C9_Substrate_CarbonMangels0.3921
CYP2C9_Veith0.0605
CYP2D6_Substrate_CarbonMangels0.3307
CYP2D6_Veith0.0351
CYP3A4_Substrate_CarbonMangels0.5764
CYP3A4_Veith0.0046
Carcinogens_Lagunin0.1779
ClinTox0.0348
DILI0.2583
HIA_Hou0.9992
NR_AR_LBD0.0052
NR_AR0.0107
NR_AhR0.0030
NR_Aromatase0.0113
NR_ER_LBD0.0411
NR_ER0.1244
NR_PPAR_gamma0.1804
PAMPA_NCATS0.9446
Pgp_Broccatelli0.1457
SR_ARE0.0872
SR_ATAD50.0028
SR_HSE0.0388
SR_MMP0.0940
SR_p530.0153
Skin_Reaction0.7679
hERG0.2172
Caco2_Wang-4.4234
Clearance_Hepatocyte_AZ97.0085
Clearance_Microsome_AZ45.6994
Half_Life_Obach0.0000 (raw: -5.0480)
HydrationFreeEnergy_FreeSolv-5.1667
LD50_Zhu1.6262
Lipophilicity_AstraZeneca2.0709
PPBR_AZ95.6349
Solubility_AqSolDB-4.7785
VDss_Lombardo1.1806
Show all ADMET

External links

Google PubChem ChEBI KEGG KNApSAcK LIPID MAPS MetaboLights ChEMBL MetaCyc CAS NMRShiftDB JSON ADMET