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 14:06:56 UTC |
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Update Date | 2021-09-26 23:08:55 UTC |
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HMDB ID | HMDB0254724 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Milbemycin alpha6 |
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Description | Milbemycin alpha6, also known as milbemycin α6, belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.g. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species. Based on a literature review a significant number of articles have been published on Milbemycin alpha6. This compound has been identified in human blood as reported by (PMID: 31557052 ). Milbemycin alpha6 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Milbemycin alpha6 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 | CCCCC(C)C(=O)OC1C(C)C(C)OC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(OC)C(C)=CC(C(=O)O3)C45O)O2)C1O InChI=1S/C39H58O10/c1-9-10-13-24(4)36(41)47-33-26(6)27(7)48-38(34(33)40)20-30-19-29(49-38)16-15-23(3)17-22(2)12-11-14-28-21-45-35-32(44-8)25(5)18-31(37(42)46-30)39(28,35)43/h11-12,14-15,18,22,24,26-27,29-35,40,43H,9-10,13,16-17,19-21H2,1-8H3 |
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Synonyms | Value | Source |
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Milbemycin a6 | Generator | Milbemycin α6 | Generator | 3,24'-Dihydroxy-21'-methoxy-5,6,11',13',22'-pentamethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1,.0,]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylhexanoic acid | HMDB | 3,24'-Dihydroxy-21'-methoxy-5,6,11',13',22'-pentamethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylhexanoic acid | HMDB |
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Chemical Formula | C39H58O10 |
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Average Molecular Weight | 686.883 |
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Monoisotopic Molecular Weight | 686.402998068 |
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IUPAC Name | 3,24'-dihydroxy-21'-methoxy-5,6,11',13',22'-pentamethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylhexanoate |
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Traditional Name | 3,24'-dihydroxy-21'-methoxy-5,6,11',13',22'-pentamethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylhexanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC(C)C(=O)OC1C(C)C(C)OC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(OC)C(C)=CC(C(=O)O3)C45O)O2)C1O |
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InChI Identifier | InChI=1S/C39H58O10/c1-9-10-13-24(4)36(41)47-33-26(6)27(7)48-38(34(33)40)20-30-19-29(49-38)16-15-23(3)17-22(2)12-11-14-28-21-45-35-32(44-8)25(5)18-31(37(42)46-30)39(28,35)43/h11-12,14-15,18,22,24,26-27,29-35,40,43H,9-10,13,16-17,19-21H2,1-8H3 |
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InChI Key | PPVRJCXEIBRCDT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Milbemycins |
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Direct Parent | Milbemycins |
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Alternative Parents | |
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Substituents | - Milbemycin
- Ketal
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Oxane
- Monosaccharide
- Tertiary alcohol
- Oxolane
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 288.294 | 30932474 | DeepCCS | [M+Na]+ | 263.067 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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