| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-08-01 08:03:16 UTC |
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| Update Date | 2016-08-01 19:18:20 UTC |
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| Lmdb | LMDB00870 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | Conduritol b epoxide |
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| Description | Not Available |
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| Structure | |
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| Synonyms | | Value | Source |
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| (+)-(1R,2R,3S,4S,5R,6S)-2,3,4,5-Tetraol-7-oxabicyclo[4.1.0]heptane | ChEBI | | (1R,2R,3S,4S,5R,6S)-2,3,4,5-Tetraol-7-oxabicyclo[4.1.0]heptane | ChEBI | | 1D-Conduritol b epoxide | ChEBI | | Conduritol C epoxide | MeSH | | Conduritol epoxide | MeSH | | Conduritol b-epoxide | MeSH |
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| Chemical Formula | C6H10O5 |
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| Average Molecular Weight | 162.141 |
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| Monoisotopic Molecular Weight | 162.052823422 |
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| IUPAC Name | (1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol |
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| Traditional Name | (1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@]12O[C@@]1([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O |
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| InChI Identifier | InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5-,6+/m0/s1 |
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| InChI Key | ZHMWOVGZCINIHW-FTYOSCRSSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Oxepanes |
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| Sub Class | Not Available |
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| Direct Parent | Oxepanes |
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| Alternative Parents | |
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| Substituents | - Oxepane
- Cyclitol or derivatives
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Polyol
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | 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 | splash10-03di-0900000000-3b0777c056fa940b077b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0900000000-924ad1565673a31b8618 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9300000000-3b6f8485e4340b809c68 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-0f8459a29d595b3472b4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-1900000000-dede6f5a6b2c2b68e300 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-4f2e2b2742bbe54f078a | Spectrum |
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