Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:29:04 UTC |
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Update Date | 2022-03-07 02:52:05 UTC |
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HMDB ID | HMDB0029235 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Mulberrofuran P |
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Description | Mulberrofuran P belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on Mulberrofuran P. |
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Structure | CC1=C(O)C2=C3C(=C1)C1=C(O)C=C(C=C1OC3(OC1=C2C=CC(O)=C1)C1=C(O)C=C(O)C=C1)C1=CC2=C(O1)C(O)=CC=C2 InChI=1S/C34H22O9/c1-15-9-21-29-25(39)10-17(26-11-16-3-2-4-23(37)33(16)41-26)12-28(29)43-34(22-8-6-18(35)13-24(22)38)31(21)30(32(15)40)20-7-5-19(36)14-27(20)42-34/h2-14,35-40H,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C34H22O9 |
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Average Molecular Weight | 574.5331 |
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Monoisotopic Molecular Weight | 574.126382302 |
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IUPAC Name | 1-(2,4-dihydroxyphenyl)-17-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,10,15-triol |
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Traditional Name | 1-(2,4-dihydroxyphenyl)-17-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,10,15-triol |
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CAS Registry Number | 101365-02-0 |
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SMILES | CC1=C(O)C2=C3C(=C1)C1=C(O)C=C(C=C1OC3(OC1=C2C=CC(O)=C1)C1=C(O)C=C(O)C=C1)C1=CC2=C(O1)C(O)=CC=C2 |
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InChI Identifier | InChI=1S/C34H22O9/c1-15-9-21-29-25(39)10-17(26-11-16-3-2-4-23(37)33(16)41-26)12-28(29)43-34(22-8-6-18(35)13-24(22)38)31(21)30(32(15)40)20-7-5-19(36)14-27(20)42-34/h2-14,35-40H,1H3 |
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InChI Key | FWGPZPDSNMFTHJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Dibenzopyran
- Benzopyran
- 2-benzopyran
- 1-benzopyran
- Benzofuran
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Ketal
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Furan
- Heteroaromatic compound
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 3.0e-05 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Mulberrofuran P,1TMS,isomer #1 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5819.2 | Semi standard non polar | 33892256 | Mulberrofuran P,1TMS,isomer #2 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5911.4 | Semi standard non polar | 33892256 | Mulberrofuran P,1TMS,isomer #3 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5913.3 | Semi standard non polar | 33892256 | Mulberrofuran P,1TMS,isomer #4 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5825.2 | Semi standard non polar | 33892256 | Mulberrofuran P,1TMS,isomer #5 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5901.5 | Semi standard non polar | 33892256 | Mulberrofuran P,1TMS,isomer #6 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5810.0 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #1 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5616.7 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #10 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5702.7 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #11 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5628.2 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #12 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5651.2 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #13 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5645.8 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #14 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5562.0 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #15 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5652.8 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #2 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5626.4 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #3 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5554.0 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #4 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5566.7 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #5 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5613.2 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #6 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5684.1 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #7 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5690.3 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #8 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5612.4 | Semi standard non polar | 33892256 | Mulberrofuran P,2TMS,isomer #9 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5631.9 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #1 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5441.5 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #10 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5418.6 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #11 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5469.6 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #12 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5422.9 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #13 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5461.5 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #14 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5453.8 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #15 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5479.2 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #16 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5428.1 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #17 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5456.5 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #18 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5478.8 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #19 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5422.8 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #2 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5392.4 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #20 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5445.2 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #3 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5407.7 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #4 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5430.4 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #5 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5422.7 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #6 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5427.4 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #7 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5455.7 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #8 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5375.3 | Semi standard non polar | 33892256 | Mulberrofuran P,3TMS,isomer #9 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5409.4 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #1 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 5261.5 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #10 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5200.9 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #11 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5266.9 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #12 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5294.6 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #13 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5240.3 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #14 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5258.9 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #15 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5271.2 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #2 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5266.8 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #3 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5274.6 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #4 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5215.2 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #5 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5220.6 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #6 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5245.0 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #7 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C12 | 5235.2 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #8 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5240.5 | Semi standard non polar | 33892256 | Mulberrofuran P,4TMS,isomer #9 | CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C12 | 5257.0 | Semi standard non polar | 33892256 | Mulberrofuran P,1TBDMS,isomer #1 | CC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 6049.2 | Semi standard non polar | 33892256 | Mulberrofuran P,1TBDMS,isomer #2 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C(C)(C)C)=C12 | 6104.2 | Semi standard non polar | 33892256 | Mulberrofuran P,1TBDMS,isomer #3 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 6112.2 | Semi standard non polar | 33892256 | Mulberrofuran P,1TBDMS,isomer #4 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 6050.4 | Semi standard non polar | 33892256 | Mulberrofuran P,1TBDMS,isomer #5 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 6108.4 | Semi standard non polar | 33892256 | Mulberrofuran P,1TBDMS,isomer #6 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4O3)=CC(O)=C12 | 6040.2 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #1 | CC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 6115.4 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #10 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 6188.0 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #11 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 6120.5 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #12 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4O3)=CC(O)=C12 | 6160.8 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #13 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 6139.9 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #14 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4O3)=CC(O)=C12 | 6098.8 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #15 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4O3)=CC(O)=C12 | 6177.0 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #2 | CC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 6131.3 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #3 | CC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C12 | 6059.1 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #4 | CC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4O3)=CC(O)=C12 | 6089.3 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #5 | CC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C(C)(C)C)=C12 | 6094.8 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #6 | CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C(C)(C)C)=C12 | 6154.5 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #7 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C(C)(C)C)=C12 | 6173.2 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #8 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C(C)(C)C)=C12 | 6103.6 | Semi standard non polar | 33892256 | Mulberrofuran P,2TBDMS,isomer #9 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4O3)=CC(O[Si](C)(C)C(C)(C)C)=C12 | 6135.5 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (Non-derivatized) - 70eV, Positive | splash10-052n-0000390000-8fc48579725e61dbc465 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (1 TMS) - 70eV, Positive | splash10-05gi-3301049000-7c86380472fd4df0593b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS ("Mulberrofuran P,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mulberrofuran P 10V, Positive-QTOF | splash10-004i-0000090000-85769b40e06ece203422 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mulberrofuran P 20V, Positive-QTOF | splash10-004i-0000090000-991dd78226e9cec70042 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mulberrofuran P 40V, Positive-QTOF | splash10-001i-4309830000-60e7d27d87e7f0e12b50 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mulberrofuran P 10V, Negative-QTOF | splash10-00di-0100090000-bbb6f7d26070819f8eed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mulberrofuran P 20V, Negative-QTOF | splash10-00di-0100090000-e8b242524f5ea1a2dd29 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mulberrofuran P 40V, Negative-QTOF | splash10-0bt9-2132590000-8c992c71cc35a6c6e7c2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mulberrofuran P 10V, Positive-QTOF | splash10-004i-0000090000-6631cfac6ed0f64bc6a2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mulberrofuran P 20V, Positive-QTOF | splash10-004i-0000090000-009dc6589cd24b5303ca | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mulberrofuran P 40V, Positive-QTOF | splash10-0aba-0000390000-8b9be2b1c4b37ee7d05a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mulberrofuran P 10V, Negative-QTOF | splash10-00di-0000090000-33a58d74191eb558979a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mulberrofuran P 20V, Negative-QTOF | splash10-00di-0000090000-8895fdec40c2c546d0ad | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mulberrofuran P 40V, Negative-QTOF | splash10-0ab9-1100190000-6c2bf17e9fc4f5055051 | 2021-09-22 | Wishart Lab | View Spectrum |
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