| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 03:30:07 UTC |
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| Updated at | 2022-04-29 03:30:07 UTC |
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| NP-MRD ID | NP0082460 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-Vernonioside F1 |
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| Description | (3S,3aS,5R,6R,6aR)-3-[(2S,5S,7S,14R,15R)-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),11-dien-14-yl]-5,6-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]-5-methyl-hexahydrofuro[3,2-b]furan-2-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Vernonioside F1 is found in Baccharoides adoensis and Vernonia kotschyana . Based on a literature review very few articles have been published on (3S,3aS,5R,6R,6aR)-3-[(2S,5S,7S,14R,15R)-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),11-dien-14-yl]-5,6-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]-5-methyl-hexahydrofuro[3,2-b]furan-2-one. |
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| Structure | C[C@@H](CO)[C@@]1(O)[C@@H]2OC(=O)[C@H]([C@@H]2O[C@@]1(C)O)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@H]1CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C35H52O12/c1-16(14-36)35(43)29-28(47-34(35,4)42)24(30(41)46-29)22-8-7-20-19-6-5-17-13-18(9-11-32(17,2)21(19)10-12-33(20,22)3)44-31-27(40)26(39)25(38)23(15-37)45-31/h7,16-18,22-29,31,36-40,42-43H,5-6,8-15H2,1-4H3/t16-,17-,18-,22+,23+,24-,25+,26-,27+,28-,29+,31+,32-,33-,34+,35+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C35H52O12 |
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| Average Mass | 664.7890 Da |
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| Monoisotopic Mass | 664.34588 Da |
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| IUPAC Name | (3S,3aS,5R,6R,6aR)-3-[(2S,5S,7S,14R,15R)-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-14-yl]-5,6-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]-5-methyl-hexahydrofuro[3,2-b]furan-2-one |
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| Traditional Name | (3S,3aS,5R,6R,6aR)-3-[(2S,5S,7S,14R,15R)-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-14-yl]-5,6-dihydroxy-6-[(2S)-1-hydroxypropan-2-yl]-5-methyl-dihydro-3H-furo[3,2-b]furan-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H](CO)[C@@]1(O)[C@@H]2OC(=O)[C@H]([C@@H]2O[C@@]1(C)O)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@H]1CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
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| InChI Identifier | InChI=1S/C35H52O12/c1-16(14-36)35(43)29-28(47-34(35,4)42)24(30(41)46-29)22-8-7-20-19-6-5-17-13-18(9-11-32(17,2)21(19)10-12-33(20,22)3)44-31-27(40)26(39)25(38)23(15-37)45-31/h7,16-18,22-29,31,36-40,42-43H,5-6,8-15H2,1-4H3/t16-,17-,18-,22+,23+,24-,25+,26-,27+,28-,29+,31+,32-,33-,34+,35+/m0/s1 |
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| InChI Key | OBRXWRUGKZXJNU-RXKBAZAUSA-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 triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Steroidal glycoside
- 24-hydroxysteroid
- Steroid
- Glycosyl compound
- O-glycosyl compound
- Furofuran
- Gamma butyrolactone
- Monosaccharide
- Oxane
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Hemiacetal
- Lactone
- Polyol
- Carboxylic acid derivative
- Oxacycle
- Acetal
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Primary alcohol
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic 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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