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 04:04:24 UTC |
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Update Date | 2021-09-26 23:00:31 UTC |
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HMDB ID | HMDB0249558 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Calix[6]arene |
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Description | heptacyclo[31.3.1.1³,⁷.1⁹,¹³.1¹⁵,¹⁹.1²¹,²⁵.1²⁷,³¹]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on heptacyclo[31.3.1.1³,⁷.1⁹,¹³.1¹⁵,¹⁹.1²¹,²⁵.1²⁷,³¹]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Calix[6]arene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Calix[6]arene 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 | OC1=C2CC3=CC=CC(CC4=CC=CC(CC5=C(O)C(CC6=C(O)C(CC7=C(O)C(CC1=CC=C2)=CC=C7)=CC=C6)=CC=C5)=C4O)=C3O InChI=1S/C42H36O6/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44/h1-18,43-48H,19-24H2 |
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Synonyms | Value | Source |
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Calix(6)arene | MeSH | Copper(I) calix(6)arene | MeSH | p-Sulfonatocalix(6)arene | MeSH |
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Chemical Formula | C42H36O6 |
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Average Molecular Weight | 636.744 |
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Monoisotopic Molecular Weight | 636.251188879 |
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IUPAC Name | heptacyclo[31.3.1.1^{3,7}.1^{9,13}.1^{15,19}.1^{21,25}.1^{27,31}]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol |
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Traditional Name | heptacyclo[31.3.1.1^{3,7}.1^{9,13}.1^{15,19}.1^{21,25}.1^{27,31}]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol |
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CAS Registry Number | Not Available |
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SMILES | OC1=C2CC3=CC=CC(CC4=CC=CC(CC5=C(O)C(CC6=C(O)C(CC7=C(O)C(CC1=CC=C2)=CC=C7)=CC=C6)=CC=C5)=C4O)=C3O |
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InChI Identifier | InChI=1S/C42H36O6/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44/h1-18,43-48H,19-24H2 |
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InChI Key | JLSWUKWFQCVKCL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | 1-hydroxy-4-unsubstituted benzenoids |
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Direct Parent | 1-hydroxy-4-unsubstituted benzenoids |
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Alternative Parents | |
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Substituents | - 1-hydroxy-4-unsubstituted benzenoid
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 IndicesUnderivatized |
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