| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 00:04:16 UTC |
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| Updated at | 2022-09-09 00:04:16 UTC |
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| NP-MRD ID | NP0276105 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s,3e,6r,7s,10e,14s,21s,26z)-2,17,30,32,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde |
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| Description | Not Available |
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| Structure | CC(=C)[C@@H]1CC\C(C)=C\CC[C@]2(C=O)[C@@H](CC3=C[C@H]2C\C(C)=C/[C@H](O)C2=CC(O)=C(C\C(C)=C/CC3)C=C2O)CC2=CC(O)=CC1=C2O InChI=1S/C42H52O6/c1-25(2)35-12-11-26(3)9-7-13-42(24-43)32-15-28(5)16-39(46)37-23-38(45)30(21-40(37)47)14-27(4)8-6-10-29(17-32)18-33(42)19-31-20-34(44)22-36(35)41(31)48/h8-9,16-17,20-24,32-33,35,39,44-48H,1,6-7,10-15,18-19H2,2-5H3/b26-9+,27-8-,28-16-/t32-,33+,35+,39+,42-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C42H52O6 |
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| Average Mass | 652.8720 Da |
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| Monoisotopic Mass | 652.37639 Da |
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| IUPAC Name | (2S,3E,6R,7S,10E,14S,21S,26Z)-2,17,30,32,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1^{6,23}.1^{15,19}.0^{7,21}]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde |
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| Traditional Name | (2S,3E,6R,7S,10E,14S,21S,26Z)-2,17,30,32,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1^{6,23}.1^{15,19}.0^{7,21}]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=C)[C@@H]1CC\C(C)=C\CC[C@]2(C=O)[C@@H](CC3=C[C@H]2C\C(C)=C/[C@H](O)C2=CC(O)=C(C\C(C)=C/CC3)C=C2O)CC2=CC(O)=CC1=C2O |
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| InChI Identifier | InChI=1S/C42H52O6/c1-25(2)35-12-11-26(3)9-7-13-42(24-43)32-15-28(5)16-39(46)37-23-38(45)30(21-40(37)47)14-27(4)8-6-10-29(17-32)18-33(42)19-31-20-34(44)22-36(35)41(31)48/h8-9,16-17,20-24,32-33,35,39,44-48H,1,6-7,10-15,18-19H2,2-5H3/b26-9+,27-8-,28-16-/t32-,33+,35+,39+,42-/m1/s1 |
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| InChI Key | SUTFORWDNUIXFT-UPCYNWMBSA-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 | 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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