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 19:52:17 UTC |
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Update Date | 2022-03-07 02:54:17 UTC |
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HMDB ID | HMDB0034940 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | alpha-Santal-10-en-12-ol |
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Description | Mammea E/BB belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Mammea E/BB is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Mammea E/BB has been detected, but not quantified in, fruits. This could make mammea e/bb a potential biomarker for the consumption of these foods. |
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Structure | C\C(CO)=C\CCC1(C)C2CC3C(C2)C13C InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5- |
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Synonyms | Value | Source |
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5-(2,3-dimethyltricyclo[2.2.1.02,6]Hept-3-yl)-2-methyl-2-penten-1-ol, 9ci | HMDB | a-Santalol | HMDB | a-Santal-10-en-12-ol | Generator | Α-santal-10-en-12-ol | Generator |
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Chemical Formula | C15H24O |
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Average Molecular Weight | 220.3505 |
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Monoisotopic Molecular Weight | 220.18271539 |
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IUPAC Name | (2Z)-5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methylpent-2-en-1-ol |
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Traditional Name | Α-santalol |
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CAS Registry Number | Not Available |
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SMILES | C\C(CO)=C\CCC1(C)C2CC3C(C2)C13C |
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InChI Identifier | InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5- |
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InChI Key | PDEQKAVEYSOLJX-YHYXMXQVSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Hydroxycoumarins |
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Direct Parent | 7-hydroxycoumarins |
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Alternative Parents | |
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Substituents | - 7-hydroxycoumarin
- Butyrophenone
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Carboxylic acid ester
- Ketone
- Lactone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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 | |
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Role | |
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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 IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Santal-10-en-12-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-05tr-5920000000-5c94c4b713c93cbd292a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Santal-10-en-12-ol GC-MS (1 TMS) - 70eV, Positive | splash10-00bi-7950000000-4aca81a01aa3a0860646 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Santal-10-en-12-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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santal-10-en-12-ol 10V, Positive-QTOF | splash10-0fk9-1290000000-9da9dd3a4ca1d6f1364f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santal-10-en-12-ol 20V, Positive-QTOF | splash10-0uk9-4970000000-31c14b6de0a0ce1c016e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santal-10-en-12-ol 40V, Positive-QTOF | splash10-01bj-5900000000-beffbb9516ff30028ef1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santal-10-en-12-ol 10V, Negative-QTOF | splash10-014i-0090000000-f1a065a990b21cc00e02 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santal-10-en-12-ol 20V, Negative-QTOF | splash10-014i-0390000000-d0e410ea849ac48ee63e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santal-10-en-12-ol 40V, Negative-QTOF | splash10-059i-4910000000-163a57db7e33ebb82221 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santal-10-en-12-ol 10V, Negative-QTOF | splash10-014i-0090000000-4af4c4ee1c4acef7e18b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santal-10-en-12-ol 20V, Negative-QTOF | splash10-014i-0090000000-fa53349ff4f5af0ce1cd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santal-10-en-12-ol 40V, Negative-QTOF | splash10-014i-0490000000-1a6295279bacd86d0b4e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santal-10-en-12-ol 10V, Positive-QTOF | splash10-00di-0790000000-4de1cf3305d07674a52a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santal-10-en-12-ol 20V, Positive-QTOF | splash10-00e9-4940000000-bf032b605a0554179f3c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Santal-10-en-12-ol 40V, Positive-QTOF | splash10-00lr-9100000000-d8f4c523be4d0071a46c | 2021-09-24 | Wishart Lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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