Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-08-30 03:02:26 UTC |
---|
Update Date | 2021-09-26 22:48:56 UTC |
---|
HMDB ID | HMDB0242357 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol |
---|
Description | 3-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on 3-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r)-3-[2-[(1r,3ar,7ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 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. |
---|
Structure | CC(CCCC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C27H44O2 |
---|
Average Molecular Weight | 400.647 |
---|
Monoisotopic Molecular Weight | 400.334130657 |
---|
IUPAC Name | 3-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol |
---|
Traditional Name | 3-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(CCCC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C |
---|
InChI Identifier | InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3 |
---|
InChI Key | JWUBBDSIWDLEOM-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Vitamin D and derivatives |
---|
Direct Parent | Vitamin D and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Triterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
---|
(1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol | CC(CCCC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C | 3157.6 | Standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
(1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,1TMS,isomer #1 | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O[Si](C)(C)C | 3360.1 | Semi standard non polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,1TMS,isomer #1 | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O[Si](C)(C)C | 3220.0 | Standard non polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,1TMS,isomer #1 | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O[Si](C)(C)C | 3475.8 | Standard polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,1TMS,isomer #2 | C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O | 3305.2 | Semi standard non polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,1TMS,isomer #2 | C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O | 3159.4 | Standard non polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,1TMS,isomer #2 | C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O | 3489.9 | Standard polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,2TMS,isomer #1 | C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O[Si](C)(C)C | 3394.7 | Semi standard non polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,2TMS,isomer #1 | C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O[Si](C)(C)C | 3279.9 | Standard non polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,2TMS,isomer #1 | C=C1CCC(O[Si](C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O[Si](C)(C)C | 3429.5 | Standard polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,1TBDMS,isomer #1 | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C | 3595.7 | Semi standard non polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,1TBDMS,isomer #1 | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C | 3433.2 | Standard non polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,1TBDMS,isomer #1 | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C | 3575.8 | Standard polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,1TBDMS,isomer #2 | C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O | 3535.5 | Semi standard non polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,1TBDMS,isomer #2 | C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O | 3385.7 | Standard non polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,1TBDMS,isomer #2 | C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O | 3609.2 | Standard polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,2TBDMS,isomer #1 | C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C | 3864.7 | Semi standard non polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,2TBDMS,isomer #1 | C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C | 3727.2 | Standard non polar | 33892256 | (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,2TBDMS,isomer #1 | C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C | 3573.5 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ab9-3029000000-4c75b5cfbc422ba2a344 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 10V, Positive-QTOF | splash10-001i-0549100000-68f99126c8d8b4ca7eb7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 20V, Positive-QTOF | splash10-0g4i-5594100000-433f2a913eb577e9397a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 40V, Positive-QTOF | splash10-0ab9-1940000000-e03ff70cb44513aa8ae8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 10V, Negative-QTOF | splash10-0002-0009000000-21157f4aa99daf697271 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 20V, Negative-QTOF | splash10-0002-0009000000-cac0e3874faca9c17f03 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R)-3-[2-[(1R,3Ar,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 40V, Negative-QTOF | splash10-01ot-0339000000-37442d1a71c50883b377 | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|