| Record Information |
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| Version | 2.0 |
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| Created at | 2024-09-09 23:14:03 UTC |
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| Updated at | 2024-09-09 23:14:03 UTC |
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| NP-MRD ID | NP0334339 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol |
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| Description | 4α-Hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol belongs to cycloartanols and derivatives class of compounds. Those are steroids containing a cycloartanol moiety. 4α-Hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4α-Hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol can be found in a number of food items such as canada blueberry, rosemary, cardamom, and nuts, which makes 4α-hydroxymethyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol a potential biomarker for the consumption of these food products. |
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| Structure | [H][C@@](C)(CCC(=C)C(C)C)C1([H])CC[C@]2(C)C3([H])CCC4([H])C5(CC35CC[C@@]12C)CC[C@]([H])(O)[C@]4(C)CO InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23?,24?,25?,26+,27-,28+,29-,30?,31?/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C31H52O2 |
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| Average Mass | 456.7550 Da |
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| Monoisotopic Mass | 456.39673 Da |
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| IUPAC Name | (6S,7S,12R,16S)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol |
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| Traditional Name | (6S,7S,12R,16S)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@](C)(CCC(=C)C(C)C)C1([H])CC[C@]2(C)C3([H])CCC4([H])C5(CC35CC[C@@]12C)CC[C@]([H])(O)[C@]4(C)CO |
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| InChI Identifier | InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23?,24?,25?,26+,27-,28+,29-,30?,31?/m1/s1 |
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| InChI Key | FQXKPPBUTHZNET-YSOPCBPNSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol 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 | Cycloartanols and derivatives |
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| Direct Parent | Cycloartanols and derivatives |
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| Alternative Parents | |
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| Substituents | - Cycloartanol-skeleton
- Triterpenoid
- Cycloartane-skeleton
- 9b,19-cyclo-lanostane-skeleton
- Polyprenol skeleton
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Fatty alcohol
- Fatty acyl
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | 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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