| Record Information |
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| Version | 2.0 |
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| Created at | 2024-09-09 23:13:33 UTC |
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| Updated at | 2024-09-09 23:13:33 UTC |
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| NP-MRD ID | NP0334337 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4α-formyl-ergosta-7,24(241)-dien-3β-ol |
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| Description | 4α-Formyl-ergosta-7,24(241)-dien-3β-ol belongs to ergosterols and derivatives class of compounds. Those are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 4α-Formyl-ergosta-7,24(241)-dien-3β-ol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4α-Formyl-ergosta-7,24(241)-dien-3β-ol can be found in a number of food items such as canola, tree fern, malabar spinach, and jute, which makes 4α-formyl-ergosta-7,24(241)-dien-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])CCC2([H])C3=CCC4([H])[C@]([H])(C=O)[C@@]([H])(O)CC[C@@]4(C)C3([H])CC[C@@]12C InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23?,24?,25?,26?,27+,28+,29-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C29H46O2 |
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| Average Mass | 426.6850 Da |
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| Monoisotopic Mass | 426.34978 Da |
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| IUPAC Name | (6S,7S,9aR,11aS)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-6-carbaldehyde |
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| Traditional Name | (6S,7S,9aR,11aS)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthrene-6-carbaldehyde |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@](C)(CCC(=C)C(C)C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C=O)[C@@]([H])(O)CC[C@@]4(C)C3([H])CC[C@@]12C |
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| InChI Identifier | InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23?,24?,25?,26?,27+,28+,29-/m1/s1 |
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| InChI Key | RFKHEEQSEZBUAP-LGVFNIKESA-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 ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
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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 | Ergostane steroids |
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| Direct Parent | Ergosterols and derivatives |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Ergosterol-skeleton
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- Delta-7-steroid
- Beta-hydroxy aldehyde
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aldehyde
- 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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