| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:32:59 UTC |
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| Update Date | 2020-05-11 20:12:35 UTC |
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| BMDB ID | BMDB0000572 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Desmosine |
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| Description | Desmosine belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Desmosine is a very strong basic compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 4-(4-Amino-4-carboxybutyl)-1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)pyridinium | HMDB | | Desmosine | MeSH |
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| Chemical Formula | C24H40N5O8 |
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| Average Molecular Weight | 526.6031 |
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| Monoisotopic Molecular Weight | 526.287688281 |
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| IUPAC Name | 3,5-bis[(3S)-3-amino-3-carboxypropyl]-4-[(4S)-4-amino-4-carboxybutyl]-1-(5-amino-5-carboxypentyl)pyridin-1-ium |
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| Traditional Name | 3,5-bis[(3S)-3-amino-3-carboxypropyl]-4-[(4S)-4-amino-4-carboxybutyl]-1-(5-amino-5-carboxypentyl)pyridin-1-ium |
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| CAS Registry Number | 11003-57-9 |
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| SMILES | NC(CCCC[N+]1=CC(CC[C@H](N)C(O)=O)=C(CCC[C@H](N)C(O)=O)C(CC[C@H](N)C(O)=O)=C1)C(O)=O |
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| InChI Identifier | InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17?,18-,19-,20-/m0/s1 |
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| InChI Key | VEVRNHHLCPGNDU-NIVVRJPPSA-O |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tetracarboxylic acids and derivatives |
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| Direct Parent | Tetracarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tetracarboxylic acid or derivatives
- Alpha-amino acid
- Alpha-amino acid or derivatives
- L-alpha-amino acid
- Aralkylamine
- Pyridine
- Pyridinium
- Heteroaromatic compound
- Amino acid
- Amino acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Hydrocarbon derivative
- Amine
- Organopnictogen compound
- Organic oxygen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organic cation
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Solid |
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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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| Spectra |
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| Spectra | |
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