Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 07:07:06 UTC |
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Update Date | 2016-11-09 01:21:24 UTC |
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Accession Number | CHEM035991 |
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Identification |
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Common Name | Endomorphin-2 |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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Endomorphin 2 | HMDB | H-Tyr-pro-phe-phe-NH2 | HMDB | Tyrosyl-prolyl-phenylalanyl-phenylalaninamide | MeSH, HMDB | Tyr-pro-phe-phe-NH2 | MeSH, HMDB | (2S)-2-({[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl]-3-phenylpropanimidate | Generator, HMDB | Endomorphin-2 | MeSH | L-Tyrosyl-L-prolyl-L-phenylalanyl-L-phenylalaninamide | MeSH, HMDB | Tetrapeptide-15 | MeSH, HMDB |
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Chemical Formula | C32H37N5O5 |
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Average Molecular Mass | 571.667 g/mol |
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Monoisotopic Mass | 571.279 g/mol |
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CAS Registry Number | 141801-26-5 |
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IUPAC Name | (2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-phenylpropanamide |
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Traditional Name | (2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-phenylpropanamide |
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SMILES | N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O |
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InChI Identifier | InChI=1S/C32H37N5O5/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1 |
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InChI Key | XIJHWXXXIMEHKW-LJWNLINESA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflav-2-enes |
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Direct Parent | Isoflavones |
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Alternative Parents | |
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Substituents | - Hydroxyisoflavonoid
- Isoflavone
- Chromone
- Benzopyran
- 1-benzopyran
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Heteroaromatic compound
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-01qi-7632920000-61c9c3747ad919a34c4d | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-0zfu-9443853000-b0f6cf2c32cb5ac7bcca | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS ("Endomorphin-2,1TMS,#1" TMS) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-0532290000-d0fd32e7d5d368aa05e9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00yr-1942010000-5ab5f523355007c7035d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00xr-5930000000-cd6666801968bdeee246 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0101190000-e9403040412cd1a9fc72 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-2965550000-1bb3d8a636a7d6c56062 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-9741100000-f250d43c7be9e88c4b87 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05fr-0200190000-588c4199c498359ce9ae | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0abj-0900230000-da52f0e85cfb83709a36 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dj-5900000000-8a102e76f50fa2d16995 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000190000-3c226367db9570ed339a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05fu-5335790000-c4bd1a1b31a969d34acc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9683200000-5dde9bfa06e8110d9fc8 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0005774 |
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FooDB ID | FDB023764 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Endomorphin-2 |
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Chemspider ID | 4470615 |
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ChEBI ID | 297398 |
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PubChem Compound ID | 5311081 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | 1. Shimizu, Yoshiro; Takahashi, Motohiro; Fukumizu, Atsuko; Tsuda, Yuko; Bryant, Sharon D.; Lazarus, Lawrence H.; Okada, Yoshio. Synthesis of endomorphin analogs and studies on the structure-opioid receptor-binding activity relationship. Peptide Science (1999), Volume Date 1998, 35th 197-200. | 2. Shimizu, Yoshiro; Takahashi, Motohiro; Fukumizu, Atsuko; Tsuda, Yuko; Bryant, Sharon D.; Lazarus, Lawrence H.; Okada, Yoshio. Synthesis of endomorphin analogs and studies on the structure-opioid receptor-binding activity relationship. Peptide Science (1999), Volume Date 1998, 35th 197-200. | 3. Yu Y, Cui Y, Wang X, Fan YZ, Liu J, Yan X, Wang R: Endomorphin1 and endomorphin2, endogenous potent inhibitors of electrical field stimulation (EFS)-induced cholinergic contractions of rat isolated bronchus. Peptides. 2006 Jul;27(7):1846-51. Epub 2006 Mar 27. | 4. Feng Y, Zhao QY, Chen Q, Wang R: Vasorelaxant responses to endomorphin1[psi] and endomorphin2[psi], analogues of endomorphins, in rat aorta rings. Pharmazie. 2005 Nov;60(11):851-5. | 5. Yu Y, Wang CL, Cui Y, Fan YZ, Liu J, Shao X, Liu HM, Wang R: C-terminal amide to alcohol conversion changes the cardiovascular effects of endomorphins in anesthetized rats. Peptides. 2006 Jan;27(1):136-43. Epub 2005 Sep 1. |
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