| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:22:15 UTC |
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| Update Date | 2016-11-09 01:15:50 UTC |
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| Accession Number | CHEM018596 |
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| Identification |
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| Common Name | Oftasceine |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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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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| 2-{[(7'-{[bis(carboxymethyl)amino]methyl}-6'-hydroxy-3,3'-dioxo-3',9'a-dihydro-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-yl)methyl](carboxymethyl)amino}acetate | Generator |
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| Chemical Formula | C30H26N2O13 |
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| Average Molecular Mass | 622.539 g/mol |
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| Monoisotopic Mass | 622.143 g/mol |
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| CAS Registry Number | 1461-15-0 |
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| IUPAC Name | 2-{[(7'-{[bis(carboxymethyl)amino]methyl}-6'-hydroxy-3,3'-dioxo-3',9'a-dihydro-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-yl)methyl](carboxymethyl)amino}acetic acid |
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| Traditional Name | [(2'-{[bis(carboxymethyl)amino]methyl}-3'-hydroxy-3,6'-dioxo-8'aH-spiro[2-benzofuran-1,9'-xanthene]-7'-ylmethyl)(carboxymethyl)amino]acetic acid |
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| SMILES | OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(=O)C(CN(CC(O)=O)CC(O)=O)=CC3C22OC(=O)C3=CC=CC=C23)C=C1O |
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| InChI Identifier | InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,19,34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42) |
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| InChI Key | VTCREYDLZYKOEO-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Pentacarboxylic acids and derivatives |
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| Direct Parent | Pentacarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Pentacarboxylic acid or derivatives
- Xanthene
- Dibenzopyran
- 1-benzopyran
- Alpha-amino acid
- Phthalide
- Alpha-amino acid or derivatives
- Benzopyran
- Isobenzofuranone
- Benzofuranone
- Chromane
- Isobenzofuran
- Isocoumaran
- Aralkylamine
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Vinylogous ester
- Amino acid or derivatives
- Amino acid
- Carboxylic acid ester
- Ketone
- Lactone
- Tertiary amine
- Tertiary aliphatic amine
- Cyclic ketone
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-00fr-0010498000-407b50b40b922249ebbd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002f-1111892000-ef26256bacb7d614cca7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0751940000-5536ddc975436f280aea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0100049000-8249cf25261425228e3b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00c0-1300094000-a2a3bec3d833cafe5b19 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-4901010000-7c8559557cdd2f15fb71 | 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 | 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 | 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 | 60196279 |
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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 | Not Available |
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