12-Hydroxystearic acid

Details

• Internal ID: 99988a35-8638-4a26-86ce-b543cd15f98d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 12-hydroxyoctadecanoic acid
• SMILES (Canonical): CCCCCCC(CCCCCCCCCCC(=O)O)O
• SMILES (Isomeric): CCCCCCC(CCCCCCCCCCC(=O)O)O
• InChI: InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
• InChI Key: ULQISTXYYBZJSJ-UHFFFAOYSA-N
• Popularity: 554 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₆O₃
• Molecular Weight: 300.50 g/mol
• Exact Mass: 300.26644501 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 6.50

Synonyms

• 12-HYDROXYOCTADECANOIC ACID
• 106-14-9
• Octadecanoic acid, 12-hydroxy-
• Cerit Fac 3
• Hydrofol acid 200
• Ceroxin GL
• Barolub FTO
• DL-12-Hydroxystearic acid
• Hydroxystearic acid
• Stearic acid, 12-hydroxy-
• Loxiol G 21
• 12-hydroxy-octadecanoic acid
• 36377-33-0
• NSC 2385
• HSDB 5368
• EINECS 203-366-1
• EINECS 253-004-1
• UNII-933ANU3H2S
• DL-12-hydroxy stearic acid
• BRN 1726730
• 933ANU3H2S
• DTXSID8026725
• CHEBI:85208
• AI3-19730
• CASID HSA
• NSC-2385
• 27924-99-8
• DTXCID606725
• KOW
• EC 203-366-1
• 4-03-00-00942 (Beilstein Handbook Reference)
• MFCD00004592
• DL-12-HYDROXYOCTADECANOIC ACID
• 12-hydroxystearate
• Octadecanoic acid, 12-hydroxy-, (A+/-)-
• 12-HYDROXYSTEARIC ACID (USP-RS)
• 12-HYDROXYSTEARIC ACID [USP-RS]
• CAS-106-14-9
• 12-hydroxy stearic acid
• UNII-YXH47AOU0F
• 12-Hydroxyoctadecanoicacid
• 12-Hydroxystearic acid estolide
• 12-hydroxy-stearic acid
• YXH47AOU0F
• SCHEMBL17773
• WLN: QV10YQ6
• CHEMBL292352
• NSC2385
• (?)-12-Hydroxyoctadecanoic acid
• HYDROXYSTEARIC ACID [INCI]
• 12-Hydroxyoctadecanoic acid, 99%
• EINECS 227-283-5
• EINECS 242-295-0
• Tox21_201492
• Tox21_303035
• LMFA02000130
• AKOS016010128
• HY-W127329
• NCGC00164350-01
• NCGC00164350-02
• NCGC00257021-01
• NCGC00259043-01
• MS-24336
• PD150654
• 12-HYDROXYOCTADECANOIC ACID [HSDB]
• CS-0185570
• FT-0607234
• H0308
• E82291
• W-108773
• W-110875
• Q27158401
• 12-Hydroxystearic acid, United States Pharmacopeia (USP) Reference Standard
• Benzyl(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylate4-methylbenezenesulfonate
• 78642-86-1
• 8039-23-4
• InChI=1/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.74%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.12%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.80%	92.08%
CHEMBL4040	P28482	MAP kinase ERK2	90.70%	83.82%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.56%	85.94%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	90.14%	92.26%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.22%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	89.01%	89.63%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.27%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	84.97%	97.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.92%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.02%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.23%	90.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.34%	91.81%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.52%	95.17%
CHEMBL1907	P15144	Aminopeptidase N	80.19%	93.31%

Plants that contains it

• Elaeagnus angustifolia

Cross-Links

• PubChem: 7789
• LOTUS: LTS0064714
• wikiData: Q10843743