| Record Information |
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| Version | 1.0 |
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| Creation Date | 2018-07-17 17:48:57 UTC |
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| Update Date | 2020-05-05 18:40:42 UTC |
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| BMDB ID | BMDB0062555 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Conduritol B epoxide |
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| Description | Conduritol b epoxide 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. Conduritol b epoxide is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). |
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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 | |
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| General References | - Sun HZ, Shi K, Wu XH, Xue MY, Wei ZH, Liu JX, Liu HY: Lactation-related metabolic mechanism investigated based on mammary gland metabolomics and 4 biofluids' metabolomics relationships in dairy cows. BMC Genomics. 2017 Dec 2;18(1):936. doi: 10.1186/s12864-017-4314-1. [PubMed:29197344 ]
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