| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 03:07:43 UTC |
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| Updated at | 2022-09-12 03:07:43 UTC |
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| NP-MRD ID | NP0323598 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2r)-6-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-2-yl acetate |
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| Description | (2R)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl acetate belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. (2r)-6-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-2-yl acetate is found in Psorospermum corymbiferum. Based on a literature review very few articles have been published on (2R)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl acetate. |
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| Structure | CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(O)C3=C(C[C@](C)(CC3=O)OC(C)=O)C=C2C=C1O InChI=1S/C27H32O6/c1-15(2)7-6-8-16(3)9-10-20-21(29)12-18-11-19-13-27(5,33-17(4)28)14-22(30)23(19)26(32)24(18)25(20)31/h7,9,11-12,29,31-32H,6,8,10,13-14H2,1-5H3/b16-9+/t27-/m1/s1 |
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| Synonyms | | Value | Source |
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| (2R)-6-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl acetic acid | Generator |
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| Chemical Formula | C27H32O6 |
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| Average Mass | 452.5470 Da |
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| Monoisotopic Mass | 452.21989 Da |
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| IUPAC Name | (2R)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl acetate |
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| Traditional Name | (2R)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-2-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(O)C3=C(C[C@](C)(CC3=O)OC(C)=O)C=C2C=C1O |
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| InChI Identifier | InChI=1S/C27H32O6/c1-15(2)7-6-8-16(3)9-10-20-21(29)12-18-11-19-13-27(5,33-17(4)28)14-22(30)23(19)26(32)24(18)25(20)31/h7,9,11-12,29,31-32H,6,8,10,13-14H2,1-5H3/b16-9+/t27-/m1/s1 |
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| InChI Key | OHXYVNOGHMREQK-FFFSVGICSA-N |
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| Experimental Spectra |
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| Not Available | | 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 | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Anthracenes |
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| Sub Class | Not Available |
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| Direct Parent | Anthracenes |
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| Alternative Parents | |
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| Substituents | - Anthracene
- 2-naphthol
- 1-naphthol
- Aromatic monoterpenoid
- Monoterpenoid
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous acid
- Carboxylic acid ester
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Polyol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- 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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