Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 06:42:35 UTC |
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Updated at | 2022-04-28 06:42:35 UTC |
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NP-MRD ID | NP0062026 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Lysocellin |
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Description | 2-[(2S,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]acetic acid belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Lysocellin is found in Streptomyces cacaoi var. asoensis K-9 Met-. Based on a literature review very few articles have been published on 2-[(2S,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]acetic acid. |
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Structure | CC[C@H](O)[C@@]1(CC)C[C@@H](C)[C@@](O)(O1)[C@]1(C)C[C@H](C)[C@H](O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@@](O)(CC(O)=O)[C@H](C)C[C@@H]1C InChI=1S/C34H60O10/c1-11-24(28(39)22(8)27(38)23(9)29-18(4)14-20(6)33(40,43-29)17-26(36)37)30-19(5)15-31(10,42-30)34(41)21(7)16-32(13-3,44-34)25(35)12-2/h18-25,27,29-30,35,38,40-41H,11-17H2,1-10H3,(H,36,37)/t18-,19-,20+,21+,22-,23-,24-,25-,27+,29-,30-,31-,32+,33-,34+/m0/s1 |
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Synonyms | Value | Source |
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2-[(2S,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,2'r,3'r,4S,5S,5'r)-5'-Ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]acetate | Generator |
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Chemical Formula | C34H60O10 |
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Average Mass | 628.8440 Da |
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Monoisotopic Mass | 628.41865 Da |
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IUPAC Name | 2-[(2S,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]acetic acid |
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Traditional Name | [(2S,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H](O)[C@@]1(CC)C[C@@H](C)[C@@](O)(O1)[C@]1(C)C[C@H](C)[C@H](O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@@](O)(CC(O)=O)[C@H](C)C[C@@H]1C |
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InChI Identifier | InChI=1S/C34H60O10/c1-11-24(28(39)22(8)27(38)23(9)29-18(4)14-20(6)33(40,43-29)17-26(36)37)30-19(5)15-31(10,42-30)34(41)21(7)16-32(13-3,44-34)25(35)12-2/h18-25,27,29-30,35,38,40-41H,11-17H2,1-10H3,(H,36,37)/t18-,19-,20+,21+,22-,23-,24-,25-,27+,29-,30-,31-,32+,33-,34+/m0/s1 |
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InChI Key | KTQFYFLZDLTLAH-DESDHLEASA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 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
- Terpene glycoside
- Fatty alcohol
- Beta-hydroxy ketone
- Fatty acyl
- Oxane
- Oxolane
- Hemiacetal
- Ketone
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Organic oxygen 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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