| Record Information |
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| Version | 5.0 |
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| Status | Expected but not Quantified |
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| Creation Date | 2012-09-11 22:16:13 UTC |
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| Update Date | 2022-03-07 02:55:09 UTC |
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| HMDB ID | HMDB0037028 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Deoxyloganic acid |
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| Description | Deoxyloganic acid, also known as deoxyloganate, belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Based on a literature review a significant number of articles have been published on Deoxyloganic acid. |
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| Structure | CC1CCC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22) |
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| Synonyms | | Value | Source |
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| Deoxyloganate | Generator | | 1,5,9-Epideoxyloganic acid | HMDB | | 5-Epideoxyloganic acid | HMDB | | 8-Epideoxyloganic acid | HMDB | | Deoxyloganic acid tetraacetate | HMDB | | 7-Methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylate | Generator | | 7-Deoxyloganic acid | MeSH | | Deoxyloganic acid | MeSH |
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| Chemical Formula | C16H24O9 |
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| Average Molecular Weight | 360.3564 |
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| Monoisotopic Molecular Weight | 360.142032366 |
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| IUPAC Name | 7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid |
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| Traditional Name | 7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid |
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| CAS Registry Number | 92842-56-3 |
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| SMILES | CC1CCC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O |
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| InChI Identifier | InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22) |
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| InChI Key | DSXFHNSGLYXPNG-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Terpene glycosides |
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| Direct Parent | Iridoid O-glycosides |
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| Alternative Parents | |
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| Substituents | - Iridoid o-glycoside
- Hexose monosaccharide
- Glycosyl compound
- Iridoid-skeleton
- O-glycosyl compound
- Bicyclic monoterpenoid
- Monoterpenoid
- Monosaccharide
- Oxane
- Vinylogous ester
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Polyol
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Physiological effect | Not Available |
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| Disposition | |
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| Process | |
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| Role | |
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| Physical Properties |
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| State | Solid |
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| Experimental Molecular Properties | |
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| Experimental Chromatographic Properties | Not Available |
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| Predicted Molecular Properties | |
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| Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Retention Times Underivatized| Chromatographic Method | Retention Time | Reference |
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| Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022. | 2.91 minutes | 32390414 | | Predicted by Siyang on May 30, 2022 | 10.4686 minutes | 33406817 | | Predicted by Siyang using ReTip algorithm on June 8, 2022 | 4.29 minutes | 32390414 | | AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid | 168.5 seconds | 40023050 | | Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 1582.1 seconds | 40023050 | | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 201.7 seconds | 40023050 | | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 89.2 seconds | 40023050 | | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 172.2 seconds | 40023050 | | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 80.1 seconds | 40023050 | | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 294.4 seconds | 40023050 | | BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid | 415.5 seconds | 40023050 | | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 218.8 seconds | 40023050 | | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 699.2 seconds | 40023050 | | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 333.6 seconds | 40023050 | | UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | 1056.0 seconds | 40023050 | | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 223.0 seconds | 40023050 | | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 274.7 seconds | 40023050 | | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 372.4 seconds | 40023050 | | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 255.5 seconds | 40023050 | | Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | 221.8 seconds | 40023050 |
Predicted Kovats Retention IndicesUnderivatizedDerivatized| Derivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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| Deoxyloganic acid,1TMS,isomer #1 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C12 | 3035.4 | Semi standard non polar | 33892256 | | Deoxyloganic acid,1TMS,isomer #2 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C12 | 2996.3 | Semi standard non polar | 33892256 | | Deoxyloganic acid,1TMS,isomer #3 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C12 | 3006.9 | Semi standard non polar | 33892256 | | Deoxyloganic acid,1TMS,isomer #4 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C12 | 3007.7 | Semi standard non polar | 33892256 | | Deoxyloganic acid,1TMS,isomer #5 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C12 | 2964.0 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TMS,isomer #1 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C12 | 2935.3 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TMS,isomer #10 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C12 | 2948.3 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TMS,isomer #2 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C12 | 2999.0 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TMS,isomer #3 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C12 | 3000.6 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TMS,isomer #4 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C12 | 3008.2 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TMS,isomer #5 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C12 | 2942.2 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TMS,isomer #6 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C12 | 2993.6 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TMS,isomer #7 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C12 | 2982.1 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TMS,isomer #8 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C12 | 2937.9 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TMS,isomer #9 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12 | 3005.1 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TMS,isomer #1 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C12 | 2897.1 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TMS,isomer #10 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12 | 2887.6 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TMS,isomer #2 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C12 | 2891.3 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TMS,isomer #3 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C12 | 2888.8 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TMS,isomer #4 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C12 | 2977.2 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TMS,isomer #5 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C12 | 2964.4 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TMS,isomer #6 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12 | 2960.7 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TMS,isomer #7 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C12 | 2900.7 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TMS,isomer #8 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C12 | 2897.0 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TMS,isomer #9 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12 | 2995.9 | Semi standard non polar | 33892256 | | Deoxyloganic acid,4TMS,isomer #1 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C12 | 2822.7 | Semi standard non polar | 33892256 | | Deoxyloganic acid,4TMS,isomer #2 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C12 | 2817.8 | Semi standard non polar | 33892256 | | Deoxyloganic acid,4TMS,isomer #3 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12 | 2794.0 | Semi standard non polar | 33892256 | | Deoxyloganic acid,4TMS,isomer #4 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12 | 2930.2 | Semi standard non polar | 33892256 | | Deoxyloganic acid,4TMS,isomer #5 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12 | 2814.6 | Semi standard non polar | 33892256 | | Deoxyloganic acid,5TMS,isomer #1 | CC1CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12 | 2742.4 | Semi standard non polar | 33892256 | | Deoxyloganic acid,1TBDMS,isomer #1 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C12 | 3278.5 | Semi standard non polar | 33892256 | | Deoxyloganic acid,1TBDMS,isomer #2 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C12 | 3279.7 | Semi standard non polar | 33892256 | | Deoxyloganic acid,1TBDMS,isomer #3 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C12 | 3280.9 | Semi standard non polar | 33892256 | | Deoxyloganic acid,1TBDMS,isomer #4 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C12 | 3281.7 | Semi standard non polar | 33892256 | | Deoxyloganic acid,1TBDMS,isomer #5 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C12 | 3226.6 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TBDMS,isomer #1 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C12 | 3386.3 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TBDMS,isomer #10 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C12 | 3414.0 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TBDMS,isomer #2 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C12 | 3456.0 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TBDMS,isomer #3 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C12 | 3473.8 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TBDMS,isomer #4 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C12 | 3458.8 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TBDMS,isomer #5 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C12 | 3411.2 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TBDMS,isomer #6 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C12 | 3475.2 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TBDMS,isomer #7 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C12 | 3469.4 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TBDMS,isomer #8 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C12 | 3394.8 | Semi standard non polar | 33892256 | | Deoxyloganic acid,2TBDMS,isomer #9 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C12 | 3475.9 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TBDMS,isomer #1 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C12 | 3573.3 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TBDMS,isomer #10 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C12 | 3582.8 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TBDMS,isomer #2 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C12 | 3569.0 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TBDMS,isomer #3 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C12 | 3571.6 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TBDMS,isomer #4 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C12 | 3662.3 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TBDMS,isomer #5 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C12 | 3653.6 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TBDMS,isomer #6 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C12 | 3653.1 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TBDMS,isomer #7 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C12 | 3582.2 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TBDMS,isomer #8 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C12 | 3582.5 | Semi standard non polar | 33892256 | | Deoxyloganic acid,3TBDMS,isomer #9 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C12 | 3661.9 | Semi standard non polar | 33892256 | | Deoxyloganic acid,4TBDMS,isomer #1 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C12 | 3737.7 | Semi standard non polar | 33892256 | | Deoxyloganic acid,4TBDMS,isomer #2 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C12 | 3733.5 | Semi standard non polar | 33892256 | | Deoxyloganic acid,4TBDMS,isomer #3 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C12 | 3726.5 | Semi standard non polar | 33892256 | | Deoxyloganic acid,4TBDMS,isomer #4 | CC1CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C12 | 3826.5 | Semi standard non polar | 33892256 | | Deoxyloganic acid,4TBDMS,isomer #5 | CC1CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C12 | 3714.2 | Semi standard non polar | 33892256 |
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| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - Deoxyloganic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-9243000000-43372982d3a9b122d7ac | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Deoxyloganic acid GC-MS (4 TMS) - 70eV, Positive | splash10-001i-4262149000-7f06b76b28466a7a47ed | 2017-10-06 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Deoxyloganic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
|---|
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Deoxyloganic acid 6V, Negative-QTOF | splash10-052b-0902000000-11d93cbeb8af54b8be2a | 2021-09-20 | HMDB team, MONA | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Deoxyloganic acid 10V, Positive-QTOF | splash10-03ea-0903000000-903f3233a9d004c8a670 | 2016-06-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Deoxyloganic acid 20V, Positive-QTOF | splash10-0gwb-0900000000-16a2a61f6e5048510028 | 2016-06-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Deoxyloganic acid 40V, Positive-QTOF | splash10-0f89-8900000000-d5581b1774594a18f3ac | 2016-06-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Deoxyloganic acid 10V, Negative-QTOF | splash10-0k92-1916000000-085a5cc78cd6cef3002f | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Deoxyloganic acid 20V, Negative-QTOF | splash10-0gvk-2901000000-1d6ff12cb7f9a07d4ede | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Deoxyloganic acid 40V, Negative-QTOF | splash10-02pm-5900000000-eacdc982c84260461c14 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Deoxyloganic acid 10V, Positive-QTOF | splash10-03e9-0905000000-bb25e21a7bce7031ca95 | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Deoxyloganic acid 20V, Positive-QTOF | splash10-01q9-1901000000-ade8544912ace44459cb | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Deoxyloganic acid 40V, Positive-QTOF | splash10-000t-9600000000-bde85ac4775cebdf5d57 | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Deoxyloganic acid 10V, Negative-QTOF | splash10-0a4i-0109000000-daebe79714eeb047d4f1 | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Deoxyloganic acid 20V, Negative-QTOF | splash10-0pb9-3916000000-30a970c565499ecb61bb | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Deoxyloganic acid 40V, Negative-QTOF | splash10-0a6u-6910000000-812f9f177e9f0c38daa8 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR Spectra| Spectrum Type | Description | Deposition Date | Source | View |
|---|
| Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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