Heptacosanoic acid

Details

• Internal ID: 03b556c1-8fb0-4ac6-ac6d-2fdc4db43a01
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: heptacosanoic acid
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)
• InChI Key: VXZBFBRLRNDJCS-UHFFFAOYSA-N
• Popularity: 52 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₅₄O₂
• Molecular Weight: 410.70 g/mol
• Exact Mass: 410.412380961 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 12.30

Synonyms

• 7138-40-1
• Carboceric acid
• C27:0
• 9J1CDT7DOJ
• 68439-87-2
• UNII-9J1CDT7DOJ
• EINECS 230-436-9
• MFCD00014029
• n-Heptacosanoic Acid
• C26H53COOH
• SCHEMBL159308
• DTXSID5075070
• CHEBI:78710
• VXZBFBRLRNDJCS-UHFFFAOYSA-N
• LMFA01010027
• AKOS015839867
• FA 27:0
• HY-W127566
• AS-57029
• FA(27:0)
• Heptacosanoic acid, ~99% (capillary GC)
• CS-0185788
• FT-0636362
• H0971
• T72867
• A837168
• Q15410999
• 563CBB30-089B-45E1-BE24-439806FB6FF4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	930 nM	IC50	via Super-PRED
CHEMBL3674	Q01469	Fatty acid binding protein epidermal	802 nM	Kd	via Super-PRED
CHEMBL4422	O14842	Free fatty acid receptor 1	758.58 nM	EC50	via Super-PRED
CHEMBL3714079	Q9NQS5	G-protein coupled receptor 84	108 nM	Ki	via Super-PRED
CHEMBL4523454	Q9H255	Olfactory receptor 51E2	9.8 nM	EC50	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	0.9 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.07%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.88%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	90.73%	89.63%
CHEMBL1781	P11387	DNA topoisomerase I	86.82%	97.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.84%	85.94%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.80%	92.26%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.86%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	82.40%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.24%	96.95%

Plants that contains it

• Arnebia speciosa
• Artemisia igniaria
• Hansenia forbesii
• Malvaviscus arboreus
• Neolitsea sericea
• Nicotiana tabacum
• Rhizophora apiculata
• Terminalia chebula
• Toddalia asiatica
• Traversia baccharoides

Cross-Links

• PubChem: 23524
• LOTUS: LTS0044663
• wikiData: Q105374064