| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 22:46:09 UTC |
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| Updated at | 2022-09-04 22:46:10 UTC |
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| NP-MRD ID | NP0203337 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5,15,25-trihydroxy-7,17,27-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone |
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| Description | 5,15,25-Trihydroxy-7,17,27-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]Triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-3,10,13,20,23,30-hexone belongs to the class of organic compounds known as triphenylenes. Triphenylenes are compounds containing a triphenylene moiety, which consists of four fused benzene rings forming a 9,10-benzo[l]phenanthrene. 5,15,25-trihydroxy-7,17,27-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone is found in Diospyros chamaethamnus. Based on a literature review very few articles have been published on 5,15,25-trihydroxy-7,17,27-trimethylheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]Triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-3,10,13,20,23,30-hexone. |
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| Structure | CC1=CC(O)=C2C(=O)C3=C4C(=O)C5=CC(C)=CC(O)=C5C(=O)C4=C4C(=O)C5=CC(C)=CC(O)=C5C(=O)C4=C3C(=O)C2=C1 InChI=1S/C33H18O9/c1-10-4-13-19(16(34)7-10)31(40)25-22(28(13)37)26-24(30(39)14-5-11(2)8-17(35)20(14)32(26)41)27-23(25)29(38)15-6-12(3)9-18(36)21(15)33(27)42/h4-9,34-36H,1-3H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C33H18O9 |
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| Average Mass | 558.4980 Da |
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| Monoisotopic Mass | 558.09508 Da |
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| IUPAC Name | 5,15,25-trihydroxy-7,17,27-trimethylheptacyclo[20.8.0.0^{2,11}.0^{4,9}.0^{12,21}.0^{14,19}.0^{24,29}]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone |
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| Traditional Name | 5,15,25-trihydroxy-7,17,27-trimethylheptacyclo[20.8.0.0^{2,11}.0^{4,9}.0^{12,21}.0^{14,19}.0^{24,29}]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene-3,10,13,20,23,30-hexone |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=CC(O)=C2C(=O)C3=C4C(=O)C5=CC(C)=CC(O)=C5C(=O)C4=C4C(=O)C5=CC(C)=CC(O)=C5C(=O)C4=C3C(=O)C2=C1 |
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| InChI Identifier | InChI=1S/C33H18O9/c1-10-4-13-19(16(34)7-10)31(40)25-22(28(13)37)26-24(30(39)14-5-11(2)8-17(35)20(14)32(26)41)27-23(25)29(38)15-6-12(3)9-18(36)21(15)33(27)42/h4-9,34-36H,1-3H3 |
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| InChI Key | KAWMYCUCRCYKDE-UHFFFAOYSA-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 | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as triphenylenes. Triphenylenes are compounds containing a triphenylene moiety, which consists of four fused benzene rings forming a 9,10-benzo[l]phenanthrene. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenanthrenes and derivatives |
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| Sub Class | Triphenylenes |
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| Direct Parent | Triphenylenes |
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| Alternative Parents | |
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| Substituents | - Triphenylene
- Anthracene
- 1-naphthol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous acid
- Polyol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic 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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