Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-23 01:41:06 UTC |
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Update Date | 2022-03-07 03:17:55 UTC |
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HMDB ID | HMDB0062454 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | cholest-5-en-3b-yl (9Z-heptadecenoate) |
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Description | cholesteryl (9Z)-heptadecenoate, also known as ce(17:1(9Z)), belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. cholesteryl (9Z)-heptadecenoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | [H]\C(CCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H] InChI=1S/C44H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h13-14,25,34-35,37-41H,7-12,15-24,26-33H2,1-6H3/b14-13-/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1 |
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Synonyms | Value | Source |
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CE(17:1(9Z)) | ChEBI | Cholesteryl (9Z)-heptadecenoic acid | Generator | 17:1 Cholesteryl ester | ChEBI, HMDB | CE(17:1) | ChEBI, HMDB | Cholest-5-en-3b-yl (9Z-heptadecenoic acid) | Generator |
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Chemical Formula | C44H76O2 |
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Average Molecular Weight | 637.09 |
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Monoisotopic Molecular Weight | 636.584531687 |
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IUPAC Name | (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-heptadec-9-enoate |
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Traditional Name | (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-heptadec-9-enoate |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(CCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H] |
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InChI Identifier | InChI=1S/C44H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h13-14,25,34-35,37-41H,7-12,15-24,26-33H2,1-6H3/b14-13-/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1 |
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InChI Key | RLMIGWIAENJHMP-RJRTUNKTSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroid esters |
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Direct Parent | Cholesteryl esters |
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Alternative Parents | |
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Substituents | - Cholesteryl ester
- Cholesterol
- Cholestane-skeleton
- Delta-5-steroid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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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 | 6.2e-06 g/l | ALOGPS | LogP | 10.54 | ALOGPS |
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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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fkc-6659056000-9c9d3698c5ffc5f5a5c9 | 2017-09-20 | 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 - cholest-5-en-3b-yl (9Z-heptadecenoate) 10V, Positive-QTOF | splash10-000i-1165139000-d5887103f81c8183ab2e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 20V, Positive-QTOF | splash10-06dr-5469040000-5e28f74b95b7cb6ba9c8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 40V, Positive-QTOF | splash10-0a4i-6479040000-299e7ee65b35c3b2265d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 10V, Negative-QTOF | splash10-000i-0024009000-be5a4cd89c9ae5abbf98 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 20V, Negative-QTOF | splash10-000i-0049003000-a467a260db980b1a5da6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 40V, Negative-QTOF | splash10-014u-2029000000-8aac9e09c7cc36306ad2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 10V, Positive-QTOF | splash10-014r-4019015000-00fa385f5f16f09a0633 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 20V, Positive-QTOF | splash10-052o-9310001000-9c71985b71a1f512a2f0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 40V, Positive-QTOF | splash10-0a4l-9320000000-8e51f0821c7b6c38354d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 10V, Negative-QTOF | splash10-000i-0010009000-a7cc0f36b3e7214d75cf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 20V, Negative-QTOF | splash10-000i-0014009000-a14916448914b132c9f7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-heptadecenoate) 40V, Negative-QTOF | splash10-001r-2246249000-63fadc37d6fa02af9684 | 2021-09-22 | Wishart Lab | View Spectrum |
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