Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 05:29:50 UTC |
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Updated at | 2022-09-10 05:29:50 UTC |
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NP-MRD ID | NP0296107 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {7-hydroxy-2-[(6s)-6-hydroxyheptyl]-4-oxochromen-5-yl}acetic acid |
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Description | 6'-Hydroxypestalotiopsone C belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. {7-hydroxy-2-[(6s)-6-hydroxyheptyl]-4-oxochromen-5-yl}acetic acid is found in Sarocladium strictum. It was first documented in 2022 (PMID: 36116040). Based on a literature review a significant number of articles have been published on 6'-hydroxypestalotiopsone C (PMID: 36116039) (PMID: 36116037) (PMID: 36116005) (PMID: 36115991). |
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Structure | C[C@H](O)CCCCCC1=CC(=O)C2=C(CC(O)=O)C=C(O)C=C2O1 InChI=1S/C18H22O6/c1-11(19)5-3-2-4-6-14-10-15(21)18-12(8-17(22)23)7-13(20)9-16(18)24-14/h7,9-11,19-20H,2-6,8H2,1H3,(H,22,23)/t11-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H22O6 |
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Average Mass | 334.3680 Da |
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Monoisotopic Mass | 334.14164 Da |
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IUPAC Name | 2-{7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxo-4H-chromen-5-yl}acetic acid |
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Traditional Name | {7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](O)CCCCCC1=CC(=O)C2=C(CC(O)=O)C=C(O)C=C2O1 |
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InChI Identifier | InChI=1S/C18H22O6/c1-11(19)5-3-2-4-6-14-10-15(21)18-12(8-17(22)23)7-13(20)9-16(18)24-14/h7,9-11,19-20H,2-6,8H2,1H3,(H,22,23)/t11-/m0/s1 |
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InChI Key | MHZDCKPHJCIIBZ-NSHDSACASA-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 chromones. Chromones are compounds containing a benzopyran-4-one moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Chromones |
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Alternative Parents | |
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Substituents | - Chromone
- Fatty alcohol
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Fatty acyl
- Benzenoid
- Pyran
- Heteroaromatic compound
- Secondary alcohol
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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General References | - Ranta-Aho J, Olive M, Vandroux M, Roticiani G, Dominguez C, Johari M, Torella A, Bohm J, Turon J, Nigro V, Hackman P, Laporte J, Udd B, Savarese M: Mutation update for the ACTN2 gene. Hum Mutat. 2022 Sep 18. doi: 10.1002/humu.24470. [PubMed:36116040 ]
- Treimer E, Kalayci T, Schumann S, Suer I, Greco S, Schanze D, Schmeisser MJ, Kuhl SJ, Zenker M: Functional characterization of a novel TP53RK mutation identified in a family with Galloway-Mowat syndrome. Hum Mutat. 2022 Sep 18. doi: 10.1002/humu.24472. [PubMed:36116039 ]
- Savage SA, Jones K, Teshome K, Lori A, McReynolds LJ, Niewisch MR: Next-generation sequencing errors due to genetic variation in WRAP53 encoding TCAB1 on chromosome 17. Hum Mutat. 2022 Sep 18. doi: 10.1002/humu.24469. [PubMed:36116037 ]
- Alsheikh S, Alghamdi R, Alqatari A, Alfareed A, AlSaleh M: Combined Factor V and VIII Deficiency with LMAN1 Mutation: A Report of 3 Saudi Siblings. Am J Case Rep. 2022 Sep 18;23:e937312. doi: 10.12659/AJCR.937312. [PubMed:36116005 ]
- Salman M, Verma A, Chaurasia S, Prasad D, Kannabiran C, Singh V, Ramappa M: Identification and in silico analysis of a spectrum of SLC4A11 variations in Indian familial and sporadic cases of congenital hereditary endothelial dystrophy. Orphanet J Rare Dis. 2022 Sep 17;17(1):361. doi: 10.1186/s13023-022-02521-4. [PubMed:36115991 ]
- LOTUS database [Link]
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