| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 23:58:28 UTC |
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| Updated at | 2022-09-05 23:58:28 UTC |
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| NP-MRD ID | NP0222201 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2z,6z)-2-[(3r)-3-chloro-4-methylpent-4-en-1-yl]-9-[(2r)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid |
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| Description | (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-en-1-yl]-9-[(2R)-6-hydroxy-2,8-dimethyl-2H-chromen-2-yl]-6-methylnona-2,6-dienoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (2z,6z)-2-[(3r)-3-chloro-4-methylpent-4-en-1-yl]-9-[(2r)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid is found in Sargassum fallax. Based on a literature review very few articles have been published on (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-en-1-yl]-9-[(2R)-6-hydroxy-2,8-dimethyl-2H-chromen-2-yl]-6-methylnona-2,6-dienoic acid. |
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| Structure | C\C(CC\C=C(\CC[C@@H](Cl)C(C)=C)C(O)=O)=C\CC[C@@]1(C)OC2=C(C)C=C(O)C=C2C=C1 InChI=1S/C27H35ClO4/c1-18(2)24(28)12-11-21(26(30)31)10-6-8-19(3)9-7-14-27(5)15-13-22-17-23(29)16-20(4)25(22)32-27/h9-10,13,15-17,24,29H,1,6-8,11-12,14H2,2-5H3,(H,30,31)/b19-9-,21-10-/t24-,27-/m1/s1 |
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| Synonyms | | Value | Source |
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| (2Z,6Z)-2-[(3R)-3-Chloro-4-methylpent-4-en-1-yl]-9-[(2R)-6-hydroxy-2,8-dimethyl-2H-chromen-2-yl]-6-methylnona-2,6-dienoate | Generator |
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| Chemical Formula | C27H35ClO4 |
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| Average Mass | 459.0200 Da |
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| Monoisotopic Mass | 458.22239 Da |
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| IUPAC Name | (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-en-1-yl]-9-[(2R)-6-hydroxy-2,8-dimethyl-2H-chromen-2-yl]-6-methylnona-2,6-dienoic acid |
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| Traditional Name | (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-en-1-yl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C\C(CC\C=C(\CC[C@@H](Cl)C(C)=C)C(O)=O)=C\CC[C@@]1(C)OC2=C(C)C=C(O)C=C2C=C1 |
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| InChI Identifier | InChI=1S/C27H35ClO4/c1-18(2)24(28)12-11-21(26(30)31)10-6-8-19(3)9-7-14-27(5)15-13-22-17-23(29)16-20(4)25(22)32-27/h9-10,13,15-17,24,29H,1,6-8,11-12,14H2,2-5H3,(H,30,31)/b19-9-,21-10-/t24-,27-/m1/s1 |
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| InChI Key | AQCCYRBRVYHDDZ-BJBHUKSESA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Benzopyran
- 1-benzopyran
- Medium-chain fatty acid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Branched fatty acid
- Halogenated fatty acid
- Heterocyclic fatty acid
- Methyl-branched fatty acid
- Hydroxy fatty acid
- Fatty acyl
- Fatty acid
- Benzenoid
- Unsaturated fatty acid
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Alkyl halide
- Alkyl chloride
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Organohalogen compound
- Organochloride
- 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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