| Record Information |
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| Version | 2.0 |
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| Created at | 2022-03-17 20:40:33 UTC |
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| Updated at | 2022-03-17 20:40:33 UTC |
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| NP-MRD ID | NP0047458 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Ciceritol |
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| Description | Ciceritol belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Ciceritol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Ciceritol is found, on average, in the highest concentration within soy beans. Ciceritol has also been detected, but not quantified in, pulses. This could make ciceritol a potential biomarker for the consumption of these foods. Ciceritol is found in Cicer arietinum , Lens esculenta , Pisum sativum and Vicia villosa. Ciceritol is a cyclitol. |
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| Structure | CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-,14-,15+,16-,17+,18+,19-/m1/s1 |
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| Synonyms | | Value | Source |
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| O-α-D-galactopyranosyl-(1->6)-O-α-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol | HMDB |
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| Chemical Formula | C19H34O16 |
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| Average Mass | 518.4637 Da |
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| Monoisotopic Mass | 518.18469 Da |
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| IUPAC Name | (1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol |
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| Traditional Name | (1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol |
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| CAS Registry Number | 88167-26-4 |
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| SMILES | CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O |
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| InChI Identifier | InChI=1S/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-,14-,15+,16-,17+,18+,19-/m1/s1 |
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| InChI Key | ATDWJHOSZLOQDJ-LMKXGGCJSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | O-glycosyl compounds |
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| Alternative Parents | |
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| Substituents | - Disaccharide
- O-glycosyl compound
- Cyclohexanol
- Cyclitol or derivatives
- Oxane
- Cyclic alcohol
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Polyol
- Ether
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | 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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