| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-20 16:13:07 UTC |
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| Update Date | 2016-11-09 01:15:19 UTC |
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| Accession Number | CHEM016065 |
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| Identification |
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| Common Name | Retrorsine |
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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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| Retrorsine hydrochloride | MeSH | | Usaramine | MeSH | | Retrorsine, (15E)-isomer | MeSH |
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| Chemical Formula | C18H25NO6 |
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| Average Molecular Mass | 351.399 g/mol |
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| Monoisotopic Mass | 351.168 g/mol |
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| CAS Registry Number | 480-54-6 |
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| IUPAC Name | (1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-ene-3,8-dione |
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| Traditional Name | retrorsine |
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| SMILES | [H]\C(C)=C1/C[C@@]([H])(C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H] |
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| InChI Identifier | InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 |
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| InChI Key | BCJMNZRQJAVDLD-CQRYIUNCSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Macrolides and analogues |
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| Sub Class | Not Available |
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| Direct Parent | Macrolides and analogues |
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| Alternative Parents | |
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| Substituents | - Senecionan-skeleton
- Macrolide
- Alkaloid or derivatives
- Pyrrolizine
- Dicarboxylic acid or derivatives
- N-alkylpyrrolidine
- Pyrrolidine
- Pyrroline
- Tertiary alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- 1,2-diol
- Amino acid or derivatives
- Carboxylic acid ester
- Lactone
- Tertiary amine
- Tertiary aliphatic amine
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic oxide
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Amine
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0619000000-2b2d5bb8fba3d0d2ba77 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fer-3914000000-47baf7858c4d59d81028 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-062i-3900000000-8fb8b06d63ab8506063c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f79-0829000000-54670a883add739fdd4d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-059i-0903000000-4b9d9418e60d6e922065 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9600000000-651f40ea07bc8cd43fe4 | 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 | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00002109 |
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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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 5281743 |
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| Kegg Compound ID | C10364 |
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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 | Not Available |
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