Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2020-11-01 17:54:36 UTC |
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Update Date | 2022-03-07 03:18:20 UTC |
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HMDB ID | HMDB0240703 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Isolariciresinol sulfate |
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Description | Isolariciresinol sulfate belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. Based on a literature review very few articles have been published on Isolariciresinol sulfate. |
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Structure | COC1=CC(=CC=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=C1C=C(O)C(OC)=C2 InChI=1S/C20H24O9S/c1-27-18-6-11(3-4-16(18)22)20-14-8-17(23)19(28-2)7-12(14)5-13(9-21)15(20)10-29-30(24,25)26/h3-4,6-8,13,15,20-23H,5,9-10H2,1-2H3,(H,24,25,26) |
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Synonyms | Value | Source |
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Isolariciresinol sulfuric acid | Generator | Isolariciresinol sulphate | Generator | Isolariciresinol sulphuric acid | Generator | {[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulfonate | HMDB | {[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulphonate | HMDB | {[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulphonic acid | HMDB |
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Chemical Formula | C20H24O9S |
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Average Molecular Weight | 440.46 |
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Monoisotopic Molecular Weight | 440.114103527 |
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IUPAC Name | {[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulfonic acid |
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Traditional Name | [7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxysulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=C1C=C(O)C(OC)=C2 |
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InChI Identifier | InChI=1S/C20H24O9S/c1-27-18-6-11(3-4-16(18)22)20-14-8-17(23)19(28-2)7-12(14)5-13(9-21)15(20)10-29-30(24,25)26/h3-4,6-8,13,15,20-23H,5,9-10H2,1-2H3,(H,24,25,26) |
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InChI Key | IHFCQBGVSIXPDS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Aryltetralin lignans |
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Sub Class | Not Available |
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Direct Parent | Aryltetralin lignans |
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Alternative Parents | |
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Substituents | - 1-aryltetralin lignan
- Methoxyphenol
- Tetralin
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfuric acid monoester
- Sulfate-ester
- Alkyl sulfate
- Organic sulfuric acid or derivatives
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Primary alcohol
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 204.229 | 30932474 | DeepCCS | [M-H]- | 201.871 | 30932474 | DeepCCS | [M-2H]- | 235.864 | 30932474 | DeepCCS | [M+Na]+ | 211.326 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Isolariciresinol sulfate,1TMS,isomer #1 | COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO)C2 | 3820.1 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,1TMS,isomer #2 | COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O)=CC=C1O | 3792.8 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,1TMS,isomer #3 | COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC=C1O | 3793.3 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,1TMS,isomer #4 | COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O | 3780.3 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,2TMS,isomer #1 | COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC=C1O[Si](C)(C)C | 3686.4 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,2TMS,isomer #2 | COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO[Si](C)(C)C)C2 | 3682.4 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,2TMS,isomer #3 | COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O[Si](C)(C)C)C(CO)C2 | 3698.2 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,2TMS,isomer #4 | COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O)=CC=C1O | 3636.9 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,2TMS,isomer #5 | COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O | 3661.9 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,2TMS,isomer #6 | COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O | 3648.8 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,3TMS,isomer #1 | COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O)=CC=C1O[Si](C)(C)C | 3571.0 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,3TMS,isomer #2 | COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3611.8 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,3TMS,isomer #3 | COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)C2 | 3579.0 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,3TMS,isomer #4 | COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O | 3550.0 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,4TMS,isomer #1 | COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3536.8 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,4TMS,isomer #1 | COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3960.4 | Standard non polar | 33892256 | Isolariciresinol sulfate,4TMS,isomer #1 | COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 4416.7 | Standard polar | 33892256 | Isolariciresinol sulfate,1TBDMS,isomer #1 | COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO)C2 | 4126.6 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,1TBDMS,isomer #2 | COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O)=CC=C1O | 4086.4 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,1TBDMS,isomer #3 | COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC=C1O | 4098.0 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,1TBDMS,isomer #4 | COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4040.3 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,2TBDMS,isomer #1 | COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C | 4218.8 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,2TBDMS,isomer #2 | COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)C2 | 4243.7 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,2TBDMS,isomer #3 | COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)C2 | 4210.6 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,2TBDMS,isomer #4 | COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O)=CC=C1O | 4184.5 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,2TBDMS,isomer #5 | COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4182.5 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,2TBDMS,isomer #6 | COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4161.8 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,3TBDMS,isomer #1 | COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C | 4330.0 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,3TBDMS,isomer #2 | COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4306.6 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,3TBDMS,isomer #3 | COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C2 | 4345.7 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,3TBDMS,isomer #4 | COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O | 4301.6 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,4TBDMS,isomer #1 | COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4464.8 | Semi standard non polar | 33892256 | Isolariciresinol sulfate,4TBDMS,isomer #1 | COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4924.4 | Standard non polar | 33892256 | Isolariciresinol sulfate,4TBDMS,isomer #1 | COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 4533.7 | Standard polar | 33892256 |
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