| Record Information |
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| Version | 2.0 |
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| Created at | 2023-12-22 20:13:33 UTC |
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| Updated at | 2024-09-03 04:18:43 UTC |
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| NP-MRD ID | NP0332289 |
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| Natural Product DOI | https://doi.org/10.57994/1490 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Gambogefic acid C |
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| Description | Gambogefic acid C is also known as gambogefate C. Based on a literature review very few articles have been published on Gambogefic acid C. |
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| Structure | [H][C@@]12C[C@]3([H])C=C4C(=O)C5=C(O[C@@]14[C@@](C\C=C(\C)C(O)=O)(OC2(C)C)C3=O)C(=C1OC(C)(C)[C@@]2([H])CCC(C)=C[C@@]2([H])C1=C5O)C(C)(C)C=C InChI=1S/C38H44O8/c1-10-34(4,5)27-30-25(21-15-18(2)11-12-22(21)35(6,7)44-30)29(40)26-28(39)23-16-20-17-24-36(8,9)46-37(32(20)41,14-13-19(3)33(42)43)38(23,24)45-31(26)27/h10,13,15-16,20-22,24,40H,1,11-12,14,17H2,2-9H3,(H,42,43)/b19-13-/t20-,21+,22-,24-,37-,38?/m0/s1 |
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| Synonyms | | Value | Source |
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| Gambogefate C | Generator |
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| Chemical Formula | C38H44O8 |
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| Average Mass | 628.7620 Da |
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| Monoisotopic Mass | 628.30362 Da |
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| IUPAC Name | (2Z)-4-[(1S,2S,9S,14R,21R,23R)-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.0^{2,19}.0^{2,23}.0^{4,17}.0^{6,15}.0^{9,14}]hexacosa-4(17),5,12,15,19-pentaen-23-yl]-2-methylbut-2-enoic acid |
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| Traditional Name | (2Z)-4-[(1S,2S,9S,14R,21R,23R)-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.0^{2,19}.0^{2,23}.0^{4,17}.0^{6,15}.0^{9,14}]hexacosa-4(17),5,12,15,19-pentaen-23-yl]-2-methylbut-2-enoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12C[C@]3([H])C=C4C(=O)C5=C(O[C@@]14[C@@](C\C=C(\C)C(O)=O)(OC2(C)C)C3=O)C(=C1OC(C)(C)[C@@]2([H])CCC(C)=C[C@@]2([H])C1=C5O)C(C)(C)C=C |
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| InChI Identifier | InChI=1S/C38H44O8/c1-10-34(4,5)27-30-25(21-15-18(2)11-12-22(21)35(6,7)44-30)29(40)26-28(39)23-16-20-17-24-36(8,9)46-37(32(20)41,14-13-19(3)33(42)43)38(23,24)45-31(26)27/h10,13,15-16,20-22,24,40H,1,11-12,14,17H2,2-9H3,(H,42,43)/b19-13-/t20-,21+,22-,24-,37-,38?/m0/s1 |
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| InChI Key | TZYXEJSAFIXWLB-DGNWCEEJSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | Carbon13 NMR Spectrum (1D, 151 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2023-12-22 | View Spectrum | | HMQC NMR | [Proton, Carbon13] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2023-12-22 | View Spectrum | | 1D NMR | Proton NMR Spectrum (1D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2023-12-22 | View Spectrum | | 1D NMR | Carbon13 NMR Spectrum (1D, 151 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2023-12-22 | View Spectrum | | COSY NMR | [Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2023-12-22 | View Spectrum | | 1D NMR | Proton NMR Spectrum (1D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2023-12-22 | View Spectrum | | HMBC NMR | [Proton, Carbon13] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2023-12-22 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Classification | Not classified |
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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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