Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 23:09:23 UTC |
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Updated at | 2022-09-05 23:09:23 UTC |
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NP-MRD ID | NP0221544 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(1z,2r,3s,4s)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3e,5e)-4-methyl-6-[(1r,3s)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dien-1-yl]cyclohexylidene]propanal |
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Description | Iriflorental belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 2-[(1z,2r,3s,4s)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3e,5e)-4-methyl-6-[(1r,3s)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dien-1-yl]cyclohexylidene]propanal is found in Iris germanica and Iris pallida. Based on a literature review very few articles have been published on Iriflorental. |
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Structure | C[C@H]1CCC(=C)[C@@H](\C=C\C(\C)=C\CC[C@@]2(CO)[C@H](CCCO)\C(CC[C@]2(C)O)=C(\C)C=O)C1(C)C InChI=1S/C31H50O4/c1-22(12-15-27-23(2)13-14-25(4)29(27,5)6)10-8-17-31(21-34)28(11-9-19-32)26(24(3)20-33)16-18-30(31,7)35/h10,12,15,20,25,27-28,32,34-35H,2,8-9,11,13-14,16-19,21H2,1,3-7H3/b15-12+,22-10+,26-24-/t25-,27+,28+,30-,31+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H50O4 |
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Average Mass | 486.7370 Da |
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Monoisotopic Mass | 486.37091 Da |
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IUPAC Name | 2-[(1Z,2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3E,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dien-1-yl]cyclohexylidene]propanal |
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Traditional Name | 2-[(1Z,2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3E,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dien-1-yl]cyclohexylidene]propanal |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1CCC(=C)[C@@H](\C=C\C(\C)=C\CC[C@@]2(CO)[C@H](CCCO)\C(CC[C@]2(C)O)=C(\C)C=O)C1(C)C |
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InChI Identifier | InChI=1S/C31H50O4/c1-22(12-15-27-23(2)13-14-25(4)29(27,5)6)10-8-17-31(21-34)28(11-9-19-32)26(24(3)20-33)16-18-30(31,7)35/h10,12,15,20,25,27-28,32,34-35H,2,8-9,11,13-14,16-19,21H2,1,3-7H3/b15-12+,22-10+,26-24-/t25-,27+,28+,30-,31+/m0/s1 |
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InChI Key | MBNLFFHRULJOPH-HLFHJSLSSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Cyclofarsesane sesquiterpenoid
- Sesquiterpenoid
- Fatty alcohol
- Fatty acyl
- Alpha,beta-unsaturated aldehyde
- Cyclic alcohol
- Enal
- Tertiary alcohol
- Alcohol
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Aldehyde
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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