| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-07-13 19:54:15 UTC |
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| Update Date | 2016-07-20 21:02:18 UTC |
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| Lmdb | LMDB00632 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 4b-Hydroxycholesterol |
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| Description | 4b-Hydroxycholesterol, also known as cholest-5-en-3b,4b-diol, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 4b-hydroxycholesterol is considered to be a sterol lipid molecule. 4b-Hydroxycholesterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (3beta,4beta)-Cholest-5-ene-3,4-diol | ChEBI | | Cholest-5-en-3beta,4beta-diol | ChEBI | | (3b,4b)-Cholest-5-ene-3,4-diol | Generator | | (3Β,4β)-cholest-5-ene-3,4-diol | Generator | | Cholest-5-en-3b,4b-diol | Generator | | Cholest-5-en-3β,4β-diol | Generator | | (4b)-Cholest-5-ene-3b,4-diol | HMDB | | (4b)-4-Hydroxycholesterol | HMDB | | (4b)-Cholest-5-ene-3beta,4-diol | HMDB | | 4-Hydroxycholesterol | HMDB | | 4b-Cholest-5-ene-3b,4-diol | HMDB | | 4beta-Hydroxycholesterol | HMDB | | Cholest-5-en-3beta,4b-diol | HMDB | | Cholest-5-ene-3,4-diol | HMDB | | Cholest-5-ene-3b,4b-diol | HMDB | | (3beta,4alpha)-Isomer OF cholest-5-ene-3,4-diol | HMDB | | Cholest-5-ene-3beta,4beta-diol | HMDB | | 4b-Hydroxy-cholesterol | Generator | | 4Β-hydroxy-cholesterol | Generator |
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| Chemical Formula | C27H46O2 |
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| Average Molecular Weight | 402.6529 |
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| Monoisotopic Molecular Weight | 402.349780716 |
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| IUPAC Name | (1S,2R,5S,6R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,6-diol |
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| Traditional Name | 4β-hydroxy-cholesterol |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C |
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| InChI Identifier | InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1 |
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| InChI Key | CZDKQKOAHAICSF-JSAMMMMSSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. |
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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 | Cholestane steroids |
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| Direct Parent | Cholesterols and derivatives |
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| Alternative Parents | Not Available |
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| Substituents | Not Available |
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00du-0009000000-0351b773b1211703e75c | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-001i-4000490000-159f0e29d7e026e00111 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0115900000-3ebcc7139ebce8b89074 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kmr-3119100000-b8561eae42d8f8feffae | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-9278000000-f0fd6fb0889e6e628ae6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0001900000-0ead5eafbeb66d5b905b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0003900000-d36392856ffd1de06a41 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05n3-1009000000-e6e663cf5dfe2241046f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-1005900000-83a1b4f4135fe0167748 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fr6-7039200000-69176898a1c750445f8d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-9830000000-ca9ae0e8c0692ff1ea68 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000900000-079f76b4d985e4b92c9d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0000900000-164f416843343e4c65e8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0009000000-6cfbf1b372f43a5b222d | Spectrum |
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