Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:49 UTC |
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Update Date | 2022-03-07 02:51:39 UTC |
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HMDB ID | HMDB0014543 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Zoledronate |
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Description | Zoledronate (zoledronic acid, marketed by Novartis under the trade names Zometa and Reclast) is a bisphosphonate. Zometa is used to prevent skeletal fractures in patients with cancers such as multiple myeloma and prostate cancer. It can also be used to treat hypercalcemia of malignancy and can be helpful for treating pain from bone metastases. An annual dose of Zoledronate may also prevent recurring fractures in patients with a previous hip fracture. Zoledronate is a single 5 mg infusion for the treatment of Paget's disease of bone. In 2007, the FDA also approved Reclast for the treatment of postmenopausal osteoporosis. |
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Structure | OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14) |
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Synonyms | Value | Source |
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(1-Hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonic acid | ChEBI | (1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid | ChEBI | Reclast | ChEBI | ZOL | ChEBI | Zometa | Kegg | (1-Hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonate | Generator | (1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonate | Generator | Zoledronic acid | Generator | 2-(Imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosphonic acid | HMDB | Novartis brand OF zoledronic acid | HMDB | Zoledronic acid anhydrous | HMDB |
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Chemical Formula | C5H10N2O7P2 |
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Average Molecular Weight | 272.0896 |
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Monoisotopic Molecular Weight | 271.996323708 |
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IUPAC Name | [1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid |
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Traditional Name | zoledronate |
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CAS Registry Number | 118072-93-8 |
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SMILES | OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O |
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InChI Identifier | InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14) |
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InChI Key | XRASPMIURGNCCH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic phosphonic acids and derivatives |
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Sub Class | Bisphosphonates |
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Direct Parent | Bisphosphonates |
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Alternative Parents | |
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Substituents | - Bisphosphonate
- N-substituted imidazole
- Heteroaromatic compound
- Organophosphonic acid
- Imidazole
- Azole
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organophosphorus compound
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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 | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 3.27 g/L | Not Available | LogP | -4.2 | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Zoledronate,1TMS,isomer #1 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O)O | 2499.2 | Semi standard non polar | 33892256 | Zoledronate,1TMS,isomer #2 | C[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O)O | 2483.4 | Semi standard non polar | 33892256 | Zoledronate,2TMS,isomer #1 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C | 2479.4 | Semi standard non polar | 33892256 | Zoledronate,2TMS,isomer #1 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C | 2317.4 | Standard non polar | 33892256 | Zoledronate,2TMS,isomer #1 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C | 3243.3 | Standard polar | 33892256 | Zoledronate,2TMS,isomer #2 | C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CN1C=CN=C1)P(=O)(O)O | 2463.1 | Semi standard non polar | 33892256 | Zoledronate,2TMS,isomer #2 | C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CN1C=CN=C1)P(=O)(O)O | 2357.2 | Standard non polar | 33892256 | Zoledronate,2TMS,isomer #2 | C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CN1C=CN=C1)P(=O)(O)O | 3100.8 | Standard polar | 33892256 | Zoledronate,2TMS,isomer #3 | C[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O)O[Si](C)(C)C | 2460.8 | Semi standard non polar | 33892256 | Zoledronate,2TMS,isomer #3 | C[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O)O[Si](C)(C)C | 2340.1 | Standard non polar | 33892256 | Zoledronate,2TMS,isomer #3 | C[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O)O[Si](C)(C)C | 3142.8 | Standard polar | 33892256 | Zoledronate,3TMS,isomer #1 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C | 2453.3 | Semi standard non polar | 33892256 | Zoledronate,3TMS,isomer #1 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C | 2335.3 | Standard non polar | 33892256 | Zoledronate,3TMS,isomer #1 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C | 2964.9 | Standard polar | 33892256 | Zoledronate,3TMS,isomer #2 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2480.4 | Semi standard non polar | 33892256 | Zoledronate,3TMS,isomer #2 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2368.8 | Standard non polar | 33892256 | Zoledronate,3TMS,isomer #2 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2915.3 | Standard polar | 33892256 | Zoledronate,3TMS,isomer #3 | C[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2429.0 | Semi standard non polar | 33892256 | Zoledronate,3TMS,isomer #3 | C[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2370.4 | Standard non polar | 33892256 | Zoledronate,3TMS,isomer #3 | C[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2899.5 | Standard polar | 33892256 | Zoledronate,4TMS,isomer #1 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2458.2 | Semi standard non polar | 33892256 | Zoledronate,4TMS,isomer #1 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2365.0 | Standard non polar | 33892256 | Zoledronate,4TMS,isomer #1 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2713.0 | Standard polar | 33892256 | Zoledronate,4TMS,isomer #2 | C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CN1C=CN=C1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2403.0 | Semi standard non polar | 33892256 | Zoledronate,4TMS,isomer #2 | C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CN1C=CN=C1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2371.2 | Standard non polar | 33892256 | Zoledronate,4TMS,isomer #2 | C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)(CN1C=CN=C1)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2679.1 | Standard polar | 33892256 | Zoledronate,5TMS,isomer #1 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2492.4 | Semi standard non polar | 33892256 | Zoledronate,5TMS,isomer #1 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2402.2 | Standard non polar | 33892256 | Zoledronate,5TMS,isomer #1 | C[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 2512.5 | Standard polar | 33892256 | Zoledronate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O)O | 2784.5 | Semi standard non polar | 33892256 | Zoledronate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O)O | 2753.3 | Semi standard non polar | 33892256 | Zoledronate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C | 2973.1 | Semi standard non polar | 33892256 | Zoledronate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C | 2720.6 | Standard non polar | 33892256 | Zoledronate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O)O[Si](C)(C)C(C)(C)C | 3448.5 | Standard polar | 33892256 | Zoledronate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CN1C=CN=C1)P(=O)(O)O | 2964.9 | Semi standard non polar | 33892256 | Zoledronate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CN1C=CN=C1)P(=O)(O)O | 2724.5 | Standard non polar | 33892256 | Zoledronate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CN1C=CN=C1)P(=O)(O)O | 3374.9 | Standard polar | 33892256 | Zoledronate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O)O[Si](C)(C)C(C)(C)C | 2930.9 | Semi standard non polar | 33892256 | Zoledronate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O)O[Si](C)(C)C(C)(C)C | 2720.7 | Standard non polar | 33892256 | Zoledronate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O)O[Si](C)(C)C(C)(C)C | 3415.7 | Standard polar | 33892256 | Zoledronate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C | 3111.0 | Semi standard non polar | 33892256 | Zoledronate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C | 2840.0 | Standard non polar | 33892256 | Zoledronate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C | 3244.8 | Standard polar | 33892256 | Zoledronate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3148.9 | Semi standard non polar | 33892256 | Zoledronate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2857.0 | Standard non polar | 33892256 | Zoledronate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3193.9 | Standard polar | 33892256 | Zoledronate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3094.4 | Semi standard non polar | 33892256 | Zoledronate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2841.1 | Standard non polar | 33892256 | Zoledronate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)(CN1C=CN=C1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3211.3 | Standard polar | 33892256 | Zoledronate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3275.6 | Semi standard non polar | 33892256 | Zoledronate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2944.3 | Standard non polar | 33892256 | Zoledronate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3050.5 | Standard polar | 33892256 | Zoledronate,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CN1C=CN=C1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3233.4 | Semi standard non polar | 33892256 | Zoledronate,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CN1C=CN=C1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2923.1 | Standard non polar | 33892256 | Zoledronate,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)(CN1C=CN=C1)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3032.4 | Standard polar | 33892256 | Zoledronate,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3444.7 | Semi standard non polar | 33892256 | Zoledronate,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3070.4 | Standard non polar | 33892256 | Zoledronate,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN1C=CN=C1)(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2938.0 | Standard polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Zoledronate GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9120000000-239c3921d9c0513b29bf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Zoledronate GC-MS (1 TMS) - 70eV, Positive | splash10-0089-9010000000-350e054fb0333ac6c489 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Zoledronate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Zoledronate DI-ESI-qTof , Negative-QTOF | splash10-000i-0910000000-6c7cee1b60ea3968e2f7 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zoledronate 10V, Positive-QTOF | splash10-00di-0190000000-d743d302781bf9a387dc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zoledronate 20V, Positive-QTOF | splash10-001l-8910000000-89833833ce5df6ce7fbf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zoledronate 40V, Positive-QTOF | splash10-014i-9350000000-6a8817aebcf8b58c9872 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zoledronate 10V, Negative-QTOF | splash10-00di-1290000000-3a385a1ab40b3030223a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zoledronate 20V, Negative-QTOF | splash10-0fki-4690000000-90b5d47e0913184a3303 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zoledronate 40V, Negative-QTOF | splash10-004i-9100000000-8fed5642f16554892c2d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zoledronate 10V, Positive-QTOF | splash10-00dl-0690000000-d8e121c2f8fde6d36c50 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zoledronate 20V, Positive-QTOF | splash10-00di-1490000000-73b24204457ff8cb45cb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zoledronate 40V, Positive-QTOF | splash10-00lr-9100000000-a6b7ed66230e1c22c0cf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zoledronate 10V, Negative-QTOF | splash10-0fk9-0090000000-39599d85059cab3fb733 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zoledronate 20V, Negative-QTOF | splash10-0iu0-9220000000-54fc3ff7d337e2817e04 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zoledronate 40V, Negative-QTOF | splash10-03mi-9110000000-c37cf2658c6d4e001274 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB00399 | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB00399 | | details |
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Abnormal Concentrations |
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| Not Available |
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Predicted Concentrations |
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Blood | 0.000 uM | Adult (>18 years old) | Both | Normal | Predicted based on drug qualities | Blood | 0.000 umol/mmol creatinine | Adult (>18 years old) | Both | Normal | Predicted based on drug qualities |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB00399 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 61986 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Zoledronic_Acid |
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METLIN ID | Not Available |
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PubChem Compound | 68740 |
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PDB ID | ZOL |
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ChEBI ID | 46557 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Reid IR, Brown JP, Burckhardt P, Horowitz Z, Richardson P, Trechsel U, Widmer A, Devogelaer JP, Kaufman JM, Jaeger P, Body JJ, Brandi ML, Broell J, Di Micco R, Genazzani AR, Felsenberg D, Happ J, Hooper MJ, Ittner J, Leb G, Mallmin H, Murray T, Ortolani S, Rubinacci A, Saaf M, Samsioe G, Verbruggen L, Meunier PJ: Intravenous zoledronic acid in postmenopausal women with low bone mineral density. N Engl J Med. 2002 Feb 28;346(9):653-61. [PubMed:11870242 ]
- Durie BG, Katz M, Crowley J: Osteonecrosis of the jaw and bisphosphonates. N Engl J Med. 2005 Jul 7;353(1):99-102; discussion 99-102. [PubMed:16000365 ]
- Lyles KW, Colon-Emeric CS, Magaziner JS, Adachi JD, Pieper CF, Mautalen C, Hyldstrup L, Recknor C, Nordsletten L, Moore KA, Lavecchia C, Zhang J, Mesenbrink P, Hodgson PK, Abrams K, Orloff JJ, Horowitz Z, Eriksen EF, Boonen S: Zoledronic acid and clinical fractures and mortality after hip fracture. N Engl J Med. 2007 Nov 1;357(18):1799-809. doi: 10.1056/NEJMoa074941. Epub 2007 Sep 17. [PubMed:17878149 ]
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