| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 02:25:29 UTC |
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| Updated at | 2022-04-29 02:25:29 UTC |
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| NP-MRD ID | NP0081434 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (-)-Jatamanvaltrate D |
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| Description | [(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a,7-dihydroxy-4-({[(2R)-3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl]oxy}methyl)-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (-)-Jatamanvaltrate D is found in Valeriana jatamansi . Based on a literature review very few articles have been published on [(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a,7-dihydroxy-4-({[(2R)-3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl]oxy}methyl)-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate. |
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| Structure | CC(C)CC(=O)O[C@H](C(C)C)C(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@](O)(COC(=O)C3=C(O)C=CC=C3)[C@H](C[C@]12O)OC(C)=O InChI=1S/C34H46O14/c1-18(2)12-26(37)47-28(20(5)6)31(40)43-15-22-16-44-32(48-27(38)13-19(3)4)29-33(22,41)14-25(46-21(7)35)34(29,42)17-45-30(39)23-10-8-9-11-24(23)36/h8-11,16,18-20,25,28-29,32,36,41-42H,12-15,17H2,1-7H3/t25-,28+,29-,32-,33-,34+/m0/s1 |
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| Synonyms | | Value | Source |
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| [(1S,4AR,6S,7R,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-({[(2R)-3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl]oxy}methyl)-1-[(3-methylbutanoyl)oxy]-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoic acid | Generator |
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| Chemical Formula | C34H46O14 |
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| Average Mass | 678.7280 Da |
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| Monoisotopic Mass | 678.28876 Da |
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| IUPAC Name | [(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a,7-dihydroxy-4-({[(2R)-3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl]oxy}methyl)-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate |
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| Traditional Name | [(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a,7-dihydroxy-4-({[(2R)-3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl]oxy}methyl)-1-[(3-methylbutanoyl)oxy]-1H,5H,6H,7aH-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)CC(=O)O[C@H](C(C)C)C(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@](O)(COC(=O)C3=C(O)C=CC=C3)[C@H](C[C@]12O)OC(C)=O |
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| InChI Identifier | InChI=1S/C34H46O14/c1-18(2)12-26(37)47-28(20(5)6)31(40)43-15-22-16-44-32(48-27(38)13-19(3)4)29-33(22,41)14-25(46-21(7)35)34(29,42)17-45-30(39)23-10-8-9-11-24(23)36/h8-11,16,18-20,25,28-29,32,36,41-42H,12-15,17H2,1-7H3/t25-,28+,29-,32-,33-,34+/m0/s1 |
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| InChI Key | UWCWLUDDBLLVGQ-GIJIECLMSA-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Pentacarboxylic acids and derivatives |
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| Direct Parent | Pentacarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Pentacarboxylic acid or derivatives
- O-hydroxybenzoic acid ester
- Iridoid-skeleton
- Monoterpenoid
- Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Benzoate ester
- Salicylic acid or derivatives
- Benzoic acid or derivatives
- Benzoyl
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- Benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Vinylogous acid
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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