Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 08:38:47 UTC |
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Update Date | 2021-09-26 23:03:15 UTC |
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HMDB ID | HMDB0251310 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dihydroergocryptine |
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Description | N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene-4-carboximidic acid belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Based on a literature review very few articles have been published on N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene-4-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydroergocryptine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydroergocryptine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(C)CC1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38) |
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Synonyms | Value | Source |
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N-[2-Hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0,]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),9,12,14-tetraene-4-carboximidate | Generator | Almirid | MeSH | Cripar | MeSH | Dihydroergocryptine mesylate | MeSH | Dihydroergocryptine monomesylate | MeSH | Dihydroergokryptine mesylate | MeSH | Dihydroergokryptine monomesylate | MeSH | Mesylate, dihydroergocryptine | MeSH | Mesylate, dihydroergokryptine | MeSH | Monomesylate, dihydroergocryptine | MeSH | Monomesylate, dihydroergokryptine | MeSH |
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Chemical Formula | C32H43N5O5 |
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Average Molecular Weight | 577.726 |
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Monoisotopic Molecular Weight | 577.326419505 |
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IUPAC Name | N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide |
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Traditional Name | N-[2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC1N2C(=O)C(NC(=O)C3CC4C(CC5=CNC6=CC=CC4=C56)N(C)C3)(OC2(O)C2CCCN2C1=O)C(C)C |
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InChI Identifier | InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38) |
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InChI Key | PBUNVLRHZGSROC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroid lactones |
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Direct Parent | Cardenolide glycosides and derivatives |
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Alternative Parents | |
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Substituents | - Cardanolide-glycoside
- Steroidal glycoside
- Oligosaccharide
- 14-hydroxysteroid
- Hydroxysteroid
- Glycosyl compound
- O-glycosyl compound
- Gamma butyrolactone
- Oxane
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- 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 | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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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 | Not Available | Not Available | LogP | Not Available | Not Available |
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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 Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Dihydroergocryptine,2TMS,isomer #1 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12 | 4445.8 | Semi standard non polar | 33892256 | Dihydroergocryptine,2TMS,isomer #1 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12 | 4609.5 | Standard non polar | 33892256 | Dihydroergocryptine,2TMS,isomer #1 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12 | 5720.3 | Standard polar | 33892256 | Dihydroergocryptine,2TMS,isomer #2 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12 | 4510.7 | Semi standard non polar | 33892256 | Dihydroergocryptine,2TMS,isomer #2 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12 | 4502.8 | Standard non polar | 33892256 | Dihydroergocryptine,2TMS,isomer #2 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12 | 5705.3 | Standard polar | 33892256 | Dihydroergocryptine,2TMS,isomer #3 | CC(C)CC1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12 | 4445.5 | Semi standard non polar | 33892256 | Dihydroergocryptine,2TMS,isomer #3 | CC(C)CC1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12 | 4545.2 | Standard non polar | 33892256 | Dihydroergocryptine,2TMS,isomer #3 | CC(C)CC1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12 | 5736.7 | Standard polar | 33892256 | Dihydroergocryptine,3TMS,isomer #1 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12 | 4451.5 | Semi standard non polar | 33892256 | Dihydroergocryptine,3TMS,isomer #1 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12 | 4544.6 | Standard non polar | 33892256 | Dihydroergocryptine,3TMS,isomer #1 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12 | 5486.2 | Standard polar | 33892256 | Dihydroergocryptine,2TBDMS,isomer #1 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12 | 4840.4 | Semi standard non polar | 33892256 | Dihydroergocryptine,2TBDMS,isomer #1 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12 | 5047.1 | Standard non polar | 33892256 | Dihydroergocryptine,2TBDMS,isomer #1 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12 | 5760.9 | Standard polar | 33892256 | Dihydroergocryptine,2TBDMS,isomer #2 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12 | 4902.8 | Semi standard non polar | 33892256 | Dihydroergocryptine,2TBDMS,isomer #2 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12 | 4920.3 | Standard non polar | 33892256 | Dihydroergocryptine,2TBDMS,isomer #2 | CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(NC(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)(C(C)C)C(=O)N12 | 5772.1 | Standard polar | 33892256 | Dihydroergocryptine,2TBDMS,isomer #3 | CC(C)CC1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12 | 4824.0 | Semi standard non polar | 33892256 | Dihydroergocryptine,2TBDMS,isomer #3 | CC(C)CC1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12 | 4954.8 | Standard non polar | 33892256 | Dihydroergocryptine,2TBDMS,isomer #3 | CC(C)CC1C(=O)N2CCCC2C2(O)OC(C(C)C)(N(C(=O)C3CC4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12 | 5794.1 | Standard polar | 33892256 |
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