| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 04:14:44 UTC |
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| Updated at | 2022-09-02 04:14:45 UTC |
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| NP-MRD ID | NP0148485 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7-hydroxy-3,7,11-trimethyl-1-({2,4,5,6-tetrahydroxy-1-[(3-methylbut-2-en-1-yl)oxy]hexan-3-yl}oxy)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-2,10-dien-4-yl acetate |
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| Description | 7-Hydroxy-3,7,11-trimethyl-1-({2,4,5,6-tetrahydroxy-1-[(3-methylbut-2-en-1-yl)oxy]hexan-3-yl}oxy)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-2,10-dien-4-yl acetate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 7-hydroxy-3,7,11-trimethyl-1-({2,4,5,6-tetrahydroxy-1-[(3-methylbut-2-en-1-yl)oxy]hexan-3-yl}oxy)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-2,10-dien-4-yl acetate is found in Pseudocosmospora joca. Based on a literature review very few articles have been published on 7-hydroxy-3,7,11-trimethyl-1-({2,4,5,6-tetrahydroxy-1-[(3-methylbut-2-en-1-yl)oxy]hexan-3-yl}oxy)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-2,10-dien-4-yl acetate. |
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| Structure | CC(C)=CCCC(C)(O)C(CC(OC(C)=O)C(C)=CCOC(C(O)COCC=C(C)C)C(O)C(O)CO)OC1OC(CO)C(O)C(O)C1O InChI=1S/C34H60O15/c1-19(2)9-8-12-34(7,44)27(49-33-31(43)30(42)29(41)26(17-36)48-33)15-25(47-22(6)37)21(5)11-14-46-32(28(40)23(38)16-35)24(39)18-45-13-10-20(3)4/h9-11,23-33,35-36,38-44H,8,12-18H2,1-7H3 |
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| Synonyms | | Value | Source |
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| 7-Hydroxy-3,7,11-trimethyl-1-({2,4,5,6-tetrahydroxy-1-[(3-methylbut-2-en-1-yl)oxy]hexan-3-yl}oxy)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-2,10-dien-4-yl acetic acid | Generator |
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| Chemical Formula | C34H60O15 |
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| Average Mass | 708.8390 Da |
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| Monoisotopic Mass | 708.39322 Da |
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| IUPAC Name | 7-hydroxy-3,7,11-trimethyl-1-({2,4,5,6-tetrahydroxy-1-[(3-methylbut-2-en-1-yl)oxy]hexan-3-yl}oxy)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-2,10-dien-4-yl acetate |
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| Traditional Name | 7-hydroxy-3,7,11-trimethyl-1-({2,4,5,6-tetrahydroxy-1-[(3-methylbut-2-en-1-yl)oxy]hexan-3-yl}oxy)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-2,10-dien-4-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CCCC(C)(O)C(CC(OC(C)=O)C(C)=CCOC(C(O)COCC=C(C)C)C(O)C(O)CO)OC1OC(CO)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C34H60O15/c1-19(2)9-8-12-34(7,44)27(49-33-31(43)30(42)29(41)26(17-36)48-33)15-25(47-22(6)37)21(5)11-14-46-32(28(40)23(38)16-35)24(39)18-45-13-10-20(3)4/h9-11,23-33,35-36,38-44H,8,12-18H2,1-7H3 |
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| InChI Key | UOOFXJVJPNMEGM-UHFFFAOYSA-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 terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
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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 | Terpene glycosides |
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| Direct Parent | Terpene glycosides |
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| Alternative Parents | |
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| Substituents | - Terpene glycoside
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Farsesane sesquiterpenoid
- Sesquiterpenoid
- Alkyl glycoside
- Fatty alcohol ester
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty alcohol
- Fatty acyl
- Monosaccharide
- Oxane
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Dialkyl ether
- Ether
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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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