Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 11:18:33 UTC |
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Updated at | 2022-09-03 11:18:33 UTC |
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NP-MRD ID | NP0174098 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2z,4e)-6-[(1r,2r,5s,6s,9z,10r)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-9-(1-oxopropan-2-ylidene)spiro[4.5]decan-2-yl]-2-(4-methylpent-3-en-1-yl)hepta-2,4,6-trien-1-yl acetate |
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Description | (2Z,4E)-6-[(1R,2R,5S,6S,9Z,10R)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-9-(1-oxopropan-2-ylidene)spiro[4.5]Decan-2-yl]-2-(4-methylpent-3-en-1-yl)hepta-2,4,6-trien-1-yl acetate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (2z,4e)-6-[(1r,2r,5s,6s,9z,10r)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-9-(1-oxopropan-2-ylidene)spiro[4.5]decan-2-yl]-2-(4-methylpent-3-en-1-yl)hepta-2,4,6-trien-1-yl acetate is found in Iris germanica. Based on a literature review very few articles have been published on (2Z,4E)-6-[(1R,2R,5S,6S,9Z,10R)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-9-(1-oxopropan-2-ylidene)spiro[4.5]Decan-2-yl]-2-(4-methylpent-3-en-1-yl)hepta-2,4,6-trien-1-yl acetate. |
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Structure | CC(C)=CCC\C(COC(C)=O)=C\C=C\C(=C)[C@H]1CC[C@@]2([C@@H]1O)[C@H](CCCO)\C(CC[C@]2(C)O)=C(\C)C=O InChI=1S/C32H48O6/c1-22(2)10-7-12-26(21-38-25(5)35)13-8-11-23(3)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10-11,13,20,28-30,33,36-37H,3,7,9,12,14-19,21H2,1-2,4-6H3/b11-8+,26-13-,27-24-/t28-,29-,30-,31+,32+/m1/s1 |
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Synonyms | Value | Source |
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(2Z,4E)-6-[(1R,2R,5S,6S,9Z,10R)-1,6-Dihydroxy-10-(3-hydroxypropyl)-6-methyl-9-(1-oxopropan-2-ylidene)spiro[4.5]decan-2-yl]-2-(4-methylpent-3-en-1-yl)hepta-2,4,6-trien-1-yl acetic acid | Generator |
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Chemical Formula | C32H48O6 |
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Average Mass | 528.7300 Da |
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Monoisotopic Mass | 528.34509 Da |
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IUPAC Name | (2Z,4E)-6-[(1R,2R,5S,6S,9Z,10R)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-9-(1-oxopropan-2-ylidene)spiro[4.5]decan-2-yl]-2-(4-methylpent-3-en-1-yl)hepta-2,4,6-trien-1-yl acetate |
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Traditional Name | (2Z,4E)-6-[(1R,2R,5S,6S,9Z,10R)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-9-(1-oxopropan-2-ylidene)spiro[4.5]decan-2-yl]-2-(4-methylpent-3-en-1-yl)hepta-2,4,6-trien-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC\C(COC(C)=O)=C\C=C\C(=C)[C@H]1CC[C@@]2([C@@H]1O)[C@H](CCCO)\C(CC[C@]2(C)O)=C(\C)C=O |
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InChI Identifier | InChI=1S/C32H48O6/c1-22(2)10-7-12-26(21-38-25(5)35)13-8-11-23(3)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10-11,13,20,28-30,33,36-37H,3,7,9,12,14-19,21H2,1-2,4-6H3/b11-8+,26-13-,27-24-/t28-,29-,30-,31+,32+/m1/s1 |
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InChI Key | KPFIRSWIEJGVNZ-OBEYJFFASA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 sesterterpenoids. These are terpenes composed of five 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 | Sesterterpenoids |
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Direct Parent | Sesterterpenoids |
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Alternative Parents | |
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Substituents | - Sesterterpenoid
- Alpha,beta-unsaturated aldehyde
- Cyclic alcohol
- Tertiary alcohol
- Enal
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Aldehyde
- Organooxygen compound
- 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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