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 17:29:49 UTC |
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Update Date | 2022-03-07 02:52:08 UTC |
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HMDB ID | HMDB0029341 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ceanothine D |
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Description | Ceanothine D belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Ceanothine D. |
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Structure | CCC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C InChI=1S/C27H40N4O4/c1-6-18(4)24-23(30-26(33)22-8-7-15-31(22)5)27(34)29-21(16-17(2)3)25(32)28-14-13-19-9-11-20(35-24)12-10-19/h9-14,17-18,21-24H,6-8,15-16H2,1-5H3,(H,28,32)(H,29,34)(H,30,33)/b14-13- |
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Synonyms | Value | Source |
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N-[3-Ethyl-3-methyl-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-1-methyl-2-pyrrolidinecarboxamide, 9ci | HMDB | N-[(10Z)-3-(Butan-2-yl)-5,8-dihydroxy-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-methylpyrrolidine-2-carboximidate | HMDB |
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Chemical Formula | C27H40N4O4 |
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Average Molecular Weight | 484.6309 |
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Monoisotopic Molecular Weight | 484.304955788 |
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IUPAC Name | N-[(10Z)-3-(butan-2-yl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methylpyrrolidine-2-carboxamide |
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Traditional Name | 1-methyl-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pyrrolidine-2-carboxamide |
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CAS Registry Number | 23926-97-8 |
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SMILES | CCC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C |
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InChI Identifier | InChI=1S/C27H40N4O4/c1-6-18(4)24-23(30-26(33)22-8-7-15-31(22)5)27(34)29-21(16-17(2)3)25(32)28-14-13-19-9-11-20(35-24)12-10-19/h9-14,17-18,21-24H,6-8,15-16H2,1-5H3,(H,28,32)(H,29,34)(H,30,33)/b14-13- |
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InChI Key | HURFCPCPTXOVJN-YPKPFQOOSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Oligopeptides |
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Alternative Parents | |
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Substituents | - Alpha-oligopeptide
- Cyclic alpha peptide
- Macrolactam
- Proline or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine-2-carboxamide
- Alkyl aryl ether
- Benzenoid
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary aliphatic amine
- Tertiary amine
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Lactam
- Organoheterocyclic compound
- Oxacycle
- Azacycle
- Ether
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Amine
- Organic oxygen compound
- Organooxygen 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 227 - 229 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 12.78 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Ceanothine D,1TMS,isomer #1 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C)C=C2 | 3746.2 | Semi standard non polar | 33892256 | Ceanothine D,1TMS,isomer #1 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C)C=C2 | 3487.9 | Standard non polar | 33892256 | Ceanothine D,1TMS,isomer #2 | CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2 | 3813.2 | Semi standard non polar | 33892256 | Ceanothine D,1TMS,isomer #2 | CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2 | 3484.6 | Standard non polar | 33892256 | Ceanothine D,1TMS,isomer #3 | CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2 | 3809.6 | Semi standard non polar | 33892256 | Ceanothine D,1TMS,isomer #3 | CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2 | 3492.1 | Standard non polar | 33892256 | Ceanothine D,2TMS,isomer #1 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2 | 3612.2 | Semi standard non polar | 33892256 | Ceanothine D,2TMS,isomer #1 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2 | 3572.1 | Standard non polar | 33892256 | Ceanothine D,2TMS,isomer #2 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2 | 3616.9 | Semi standard non polar | 33892256 | Ceanothine D,2TMS,isomer #2 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2 | 3590.3 | Standard non polar | 33892256 | Ceanothine D,2TMS,isomer #3 | CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2 | 3663.8 | Semi standard non polar | 33892256 | Ceanothine D,2TMS,isomer #3 | CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2 | 3592.3 | Standard non polar | 33892256 | Ceanothine D,3TMS,isomer #1 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2 | 3552.4 | Semi standard non polar | 33892256 | Ceanothine D,3TMS,isomer #1 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2 | 3665.1 | Standard non polar | 33892256 | Ceanothine D,1TBDMS,isomer #1 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C)C=C2 | 4009.2 | Semi standard non polar | 33892256 | Ceanothine D,1TBDMS,isomer #1 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C)C=C2 | 3657.9 | Standard non polar | 33892256 | Ceanothine D,1TBDMS,isomer #2 | CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2 | 4043.9 | Semi standard non polar | 33892256 | Ceanothine D,1TBDMS,isomer #2 | CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2 | 3673.1 | Standard non polar | 33892256 | Ceanothine D,1TBDMS,isomer #3 | CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2 | 4023.8 | Semi standard non polar | 33892256 | Ceanothine D,1TBDMS,isomer #3 | CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2 | 3678.3 | Standard non polar | 33892256 | Ceanothine D,2TBDMS,isomer #1 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2 | 4115.6 | Semi standard non polar | 33892256 | Ceanothine D,2TBDMS,isomer #1 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2 | 3900.8 | Standard non polar | 33892256 | Ceanothine D,2TBDMS,isomer #2 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2 | 4084.0 | Semi standard non polar | 33892256 | Ceanothine D,2TBDMS,isomer #2 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2 | 3922.5 | Standard non polar | 33892256 | Ceanothine D,2TBDMS,isomer #3 | CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2 | 4108.2 | Semi standard non polar | 33892256 | Ceanothine D,2TBDMS,isomer #3 | CCC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2 | 3945.8 | Standard non polar | 33892256 | Ceanothine D,3TBDMS,isomer #1 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2 | 4267.4 | Semi standard non polar | 33892256 | Ceanothine D,3TBDMS,isomer #1 | CCC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2 | 4138.9 | Standard non polar | 33892256 |
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