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 09:33:19 UTC |
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Update Date | 2021-09-26 23:04:11 UTC |
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HMDB ID | HMDB0251908 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Ergocristine |
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Description | Ergocristine belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone. Based on a literature review a significant number of articles have been published on Ergocristine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ergocristine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ergocristine 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)C1(NC(=O)C2CN(C)C3CC4=CNC5=CC=CC(=C45)C3=C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41) |
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Synonyms | Not Available |
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Chemical Formula | C35H39N5O5 |
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Average Molecular Weight | 609.7147 |
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Monoisotopic Molecular Weight | 609.295119383 |
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IUPAC Name | N-[7-benzyl-2-hydroxy-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),2,9,12,14-pentaene-4-carboxamide |
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Traditional Name | N-{7-benzyl-2-hydroxy-4-isopropyl-5,8-dioxo-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),2,9,12,14-pentaene-4-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1(NC(=O)C2CN(C)C3CC4=CNC5=CC=CC(=C45)C3=C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O |
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InChI Identifier | InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41) |
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InChI Key | HEFIYUQVAZFDEE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Ergoline and derivatives |
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Sub Class | Lysergic acids and derivatives |
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Direct Parent | Ergotamines, dihydroergotamines, and derivatives |
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Alternative Parents | |
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Substituents | - Ergotamine
- Hybrid peptide
- Alpha-dipeptide
- Lysergic acid amide
- Indoloquinoline
- Benzoquinoline
- Quinoline-3-carboxamide
- N-acyl-alpha amino acid or derivatives
- Pyrroloquinoline
- Quinoline
- Alpha-amino acid or derivatives
- 3-alkylindole
- Indole
- Indole or derivatives
- Isoindole or derivatives
- Aralkylamine
- N-alkylpiperazine
- Monocyclic benzene moiety
- 1,4-diazinane
- Benzenoid
- Oxazolidinone
- Piperazine
- Pyrrole
- Pyrrolidine
- Heteroaromatic compound
- Oxazolidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Tertiary amine
- Amino acid or derivatives
- Lactam
- Tertiary aliphatic amine
- Secondary carboxylic acid amide
- Orthocarboxylic acid derivative
- Carboxylic acid derivative
- Organoheterocyclic compound
- Alkanolamine
- Oxacycle
- Azacycle
- Organooxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Amine
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Ergocristine,1TMS,isomer #1 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4972.3 | Semi standard non polar | 33892256 | Ergocristine,1TMS,isomer #1 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4838.1 | Standard non polar | 33892256 | Ergocristine,1TMS,isomer #1 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 6496.0 | Standard polar | 33892256 | Ergocristine,1TMS,isomer #2 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4842.8 | Semi standard non polar | 33892256 | Ergocristine,1TMS,isomer #2 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4869.0 | Standard non polar | 33892256 | Ergocristine,1TMS,isomer #2 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 6541.4 | Standard polar | 33892256 | Ergocristine,1TMS,isomer #3 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4944.6 | Semi standard non polar | 33892256 | Ergocristine,1TMS,isomer #3 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4840.0 | Standard non polar | 33892256 | Ergocristine,1TMS,isomer #3 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 6504.1 | Standard polar | 33892256 | Ergocristine,2TMS,isomer #1 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4827.9 | Semi standard non polar | 33892256 | Ergocristine,2TMS,isomer #1 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4860.2 | Standard non polar | 33892256 | Ergocristine,2TMS,isomer #1 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 6311.6 | Standard polar | 33892256 | Ergocristine,2TMS,isomer #2 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4887.1 | Semi standard non polar | 33892256 | Ergocristine,2TMS,isomer #2 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4799.9 | Standard non polar | 33892256 | Ergocristine,2TMS,isomer #2 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 6303.1 | Standard polar | 33892256 | Ergocristine,2TMS,isomer #3 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)[Si](C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4805.2 | Semi standard non polar | 33892256 | Ergocristine,2TMS,isomer #3 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)[Si](C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4845.3 | Standard non polar | 33892256 | Ergocristine,2TMS,isomer #3 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)[Si](C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 6340.6 | Standard polar | 33892256 | Ergocristine,3TMS,isomer #1 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)[Si](C)(C)C)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4808.6 | Semi standard non polar | 33892256 | Ergocristine,3TMS,isomer #1 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)[Si](C)(C)C)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 4840.5 | Standard non polar | 33892256 | Ergocristine,3TMS,isomer #1 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C)CC3N(C)C2)[Si](C)(C)C)OC2(O[Si](C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 6078.8 | Standard polar | 33892256 | Ergocristine,1TBDMS,isomer #1 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 5186.7 | Semi standard non polar | 33892256 | Ergocristine,1TBDMS,isomer #1 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 5066.6 | Standard non polar | 33892256 | Ergocristine,1TBDMS,isomer #1 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 6547.8 | Standard polar | 33892256 | Ergocristine,1TBDMS,isomer #2 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 5059.4 | Semi standard non polar | 33892256 | Ergocristine,1TBDMS,isomer #2 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 5084.5 | Standard non polar | 33892256 | Ergocristine,1TBDMS,isomer #2 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 6588.9 | Standard polar | 33892256 | Ergocristine,1TBDMS,isomer #3 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 5129.4 | Semi standard non polar | 33892256 | Ergocristine,1TBDMS,isomer #3 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 5025.2 | Standard non polar | 33892256 | Ergocristine,1TBDMS,isomer #3 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 6576.5 | Standard polar | 33892256 | Ergocristine,2TBDMS,isomer #1 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 5240.7 | Semi standard non polar | 33892256 | Ergocristine,2TBDMS,isomer #1 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 5283.8 | Standard non polar | 33892256 | Ergocristine,2TBDMS,isomer #1 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=C[NH]5)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 6333.3 | Standard polar | 33892256 | Ergocristine,2TBDMS,isomer #2 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 5276.5 | Semi standard non polar | 33892256 | Ergocristine,2TBDMS,isomer #2 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 5201.6 | Standard non polar | 33892256 | Ergocristine,2TBDMS,isomer #2 | CC(C)C1(NC(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)OC2(O[Si](C)(C)C(C)(C)C)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 6366.4 | Standard polar | 33892256 | Ergocristine,2TBDMS,isomer #3 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 5189.0 | Semi standard non polar | 33892256 | Ergocristine,2TBDMS,isomer #3 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 5237.4 | Standard non polar | 33892256 | Ergocristine,2TBDMS,isomer #3 | CC(C)C1(N(C(=O)C2C=C3C4=CC=CC5=C4C(=CN5[Si](C)(C)C(C)(C)C)CC3N(C)C2)[Si](C)(C)C(C)(C)C)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O | 6391.0 | Standard polar | 33892256 |
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