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 18:41:05 UTC |
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Update Date | 2022-03-07 03:18:21 UTC |
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HMDB ID | HMDB0240717 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Serotonin sulfate |
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Description | Serotonin sulfate belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5. Based on a literature review very few articles have been published on Serotonin sulfate. |
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Structure | OS([O-])(=O)=O.[NH3+]CCC1=CNC2=C1C=C(O)C=C2 InChI=1S/C10H12N2O.H2O4S/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-5(2,3)4/h1-2,5-6,12-13H,3-4,11H2;(H2,1,2,3,4) |
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Synonyms | Value | Source |
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Serotonin sulfuric acid | Generator | Serotonin sulphate | Generator | Serotonin sulphuric acid | Generator | Serotonin O-sulfate | HMDB | 5-Hydroxytryptamine O-sulfate, sulfate | HMDB | 5-Hydroxytryptamine O-sulfate | HMDB |
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Chemical Formula | C10H14N2O5S |
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Average Molecular Weight | 274.29 |
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Monoisotopic Molecular Weight | 274.062342733 |
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IUPAC Name | 2-(5-hydroxy-1H-indol-3-yl)ethan-1-aminium hydrogen sulfate |
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Traditional Name | serotonin cation hydrogen sulfate |
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CAS Registry Number | Not Available |
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SMILES | OS([O-])(=O)=O.[NH3+]CCC1=CNC2=C1C=C(O)C=C2 |
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InChI Identifier | InChI=1S/C10H12N2O.H2O4S/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-5(2,3)4/h1-2,5-6,12-13H,3-4,11H2;(H2,1,2,3,4) |
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InChI Key | BYNFKPVCVMZGOI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Tryptamines and derivatives |
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Direct Parent | Serotonins |
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Alternative Parents | |
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Substituents | - Serotonin
- Hydroxyindole
- 3-alkylindole
- Indole
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Substituted pyrrole
- Benzenoid
- Organic sulfuric acid or derivatives
- Pyrrole
- Heteroaromatic compound
- Azacycle
- Amine
- Organic zwitterion
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Primary aliphatic amine
- Organic nitrogen 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 | 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 144.495 | 30932474 | DeepCCS | [M-H]- | 142.099 | 30932474 | DeepCCS | [M-2H]- | 175.209 | 30932474 | DeepCCS | [M+Na]+ | 150.407 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Serotonin sulfate,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2[NH]C=C(CC[NH3+])C2=C1 | 2009.0 | Semi standard non polar | 33892256 | Serotonin sulfate,1TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)[O-] | 1038.7 | Semi standard non polar | 33892256 | Serotonin sulfate,1TMS,isomer #3 | C[Si](C)(C)N1C=C(CC[NH3+])C2=CC(O)=CC=C21 | 2028.0 | Semi standard non polar | 33892256 | Serotonin sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1)C(CC[NH3+])=CN2[Si](C)(C)C | 2051.0 | Semi standard non polar | 33892256 | Serotonin sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1)C(CC[NH3+])=CN2[Si](C)(C)C | 1951.7 | Standard non polar | 33892256 | Serotonin sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1)C(CC[NH3+])=CN2[Si](C)(C)C | 2081.1 | Standard polar | 33892256 | Serotonin sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C=C(CC[NH3+])C2=C1 | 2271.2 | Semi standard non polar | 33892256 | Serotonin sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)[O-] | 1295.7 | Semi standard non polar | 33892256 | Serotonin sulfate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C=C(CC[NH3+])C2=CC(O)=CC=C21 | 2287.4 | Semi standard non polar | 33892256 | Serotonin sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(CC[NH3+])=CN2[Si](C)(C)C(C)(C)C | 2518.3 | Semi standard non polar | 33892256 | Serotonin sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(CC[NH3+])=CN2[Si](C)(C)C(C)(C)C | 2403.2 | Standard non polar | 33892256 | Serotonin sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(CC[NH3+])=CN2[Si](C)(C)C(C)(C)C | 2272.2 | Standard polar | 33892256 |
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