Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-21 06:12:42 UTC |
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Update Date | 2022-03-07 03:17:54 UTC |
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HMDB ID | HMDB0062387 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol |
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Description | 4beta-methylzymosterol-4-carbaldehyde, also known as 4alpha-formyl-4-methylzymosterol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 4beta-methylzymosterol-4-carbaldehyde is considered to be a sterol lipid molecule. 4beta-methylzymosterol-4-carbaldehyde is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | [H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@](C)(C=O)[C@]1([H])CC3 InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 |
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Synonyms | Value | Source |
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(3beta,4alpha,5alpha)-3-Hydroxy-4-methylcholesta-8,24-diene-4-carbaldehyde | ChEBI | 4alpha-Formyl-4-methylzymosterol | ChEBI | 4alpha-Formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol | ChEBI | (3b,4a,5a)-3-Hydroxy-4-methylcholesta-8,24-diene-4-carbaldehyde | Generator | (3Β,4α,5α)-3-hydroxy-4-methylcholesta-8,24-diene-4-carbaldehyde | Generator | 4a-Formyl-4-methylzymosterol | Generator | 4Α-formyl-4-methylzymosterol | Generator | 4a-Formyl-4b-methyl-5a-cholesta-8,24-dien-3b-ol | Generator | 4Α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol | Generator | 4b-Methylzymosterol-4-carbaldehyde | Generator | 4Β-methylzymosterol-4-carbaldehyde | Generator |
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Chemical Formula | C29H46O2 |
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Average Molecular Weight | 426.685 |
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Monoisotopic Molecular Weight | 426.349780721 |
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IUPAC Name | (2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carbaldehyde |
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Traditional Name | (2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@](C)(C=O)[C@]1([H])CC3 |
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InChI Identifier | InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 |
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InChI Key | GFGANDKVOKQAGH-WKYRUEGDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Cholesterol-skeleton
- Cholestane-skeleton
- 3-hydroxysteroid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- Steroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Aldehyde
- Alcohol
- 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 | |
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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 | 0.0012 g/l | ALOGPS | LogP | 6.17 | 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 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 - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-2009300000-32e58ea855a889aaf3f5 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol GC-MS (1 TMS) - 70eV, Positive | splash10-00lr-3002900000-4bb669e7eec0092ae665 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-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 - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 10V, Positive-QTOF | splash10-0a6r-0003900000-67853237fe0b98fdcd3f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 20V, Positive-QTOF | splash10-0a4i-5139600000-7c35d3630523d58b613e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 40V, Positive-QTOF | splash10-0ly9-3139100000-e79fbee59f33674380cf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 10V, Negative-QTOF | splash10-004i-0001900000-031bc893cf34140f271c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 20V, Negative-QTOF | splash10-004i-0002900000-e669e90a25079807bc06 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 40V, Negative-QTOF | splash10-0a5a-1009200000-2c6f5c897175f836e3c8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 10V, Negative-QTOF | splash10-004i-0000900000-e0002f0b464d749332dc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 20V, Negative-QTOF | splash10-004i-0004900000-358ecd7f3ef2a7100c3d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 40V, Negative-QTOF | splash10-05i0-0009700000-3e4eb36547e00aa42785 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 10V, Positive-QTOF | splash10-004i-0009700000-4f9b41099ddde7cf8632 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 20V, Positive-QTOF | splash10-005i-1059400000-b27a519f82b248b9a69f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 40V, Positive-QTOF | splash10-0aou-9335000000-b55c1b4eea16142537d0 | 2021-09-22 | Wishart Lab | View Spectrum |
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