Basic information
- CAS
6379-56-2- Standard SMILES
CC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O- InChIKey
YQYJSBFKSSDGFO-IIHALWDASA-N- Molecular formula
- C23H29NO12
- Average molar mass
- 511.5 g/mol
- Monoisotopic mass
- 511.16897536
Overview
Hygromycin A is a hydroxycinnamic acid. It has a role as a metabolite.
Names & identifiers
- Preferred name
- Hygromycin
- IUPAC
- (E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[4-[(2S,3S,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxyphenyl]-2-methylprop-2-enamide
- English name
- hygromycin A
- Molecular formula
- C23H29NO12
- Molecular weight
- 511.48
Names & synonyms
Hygromycin A6379-56-2HYGROMYCIN(E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[4-[(2S,3S,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxyphenyl]-2-methylprop-2-enamide3YJY415DDIST-4331(E)-N-((3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-(4-((2S,3S,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl)oxy-3-hydroxyphenyl)-2-methylprop-2-enamideRefChem:147302CHEBI:24753DTXCID701778126(E)-N-((3aR,4S,5R,6R,7S,7aS)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-(4-((2S,3S,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl)oxy-3-hydroxyphenyl)-2-methylprop-2-enamide(E)-N-((3aR,4S,5S,6R,7S,7aS)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-(4-((2S,3S,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl)oxy-3-hydroxyphenyl)-2-methylprop-2-enamide
Show more names
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Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 204 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 853
Physicochemical properties
- Melting point
- 105 · 105-109°; mp 110-112° (dec) (Chida)
- alpha
- 25 · D25 -126° (c = 1 in water)
- Boiling point
- 925.5 · 925.5±65.0 °C(Predicted)
- Density
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 16 mg/mL,DMSO: · DMF: 16 mg/mL,DMSO: 10 mg/mL,Ethanol: 12 mg/mL,PBS (pH 7.2): 10 mg/mL
- form
- A solid
- pka
- 8.9 · 8.9(at 25℃)
- color
- White to light yellow
- InChIKey
- YQYJSBFKSSDGFO-MZHPCZETNA-N
- SMILES
- [C@H]12OCO[C@H]1[C@@H](O)[C@H](O)[C@H](NC(=O)/C(/C)=C/C1=CC=C(O[C@H]3[C@@H](O)[C@H](O)[C@@H](C(=O)C)O3)C(O)=C1)[C@@H]2O |&1:0,4,5,7,9,21,22,24,26,34,r|
- CAS DataBase Reference
- 6379 · 6379-56-2
- FDA UNII
- 3 YJY415DDI · 3YJY415DDI
- UNSPSC Code
- 12352200 · 12352200
- NACRES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesHygromycin A, a neglected antibiotic, selectively kills the bacteria that cause Lyme disease. It was able to treat Lyme disease in mice without disrupting the microbiome.
UsesMedicine (broad-spectrum antibiotic).
Suppliers44 total
湖北威德利化学试剂有限公司186-02735115 18062128043 · [email protected]
Hebei baicao biology science and technology co., ltd+86-19131911055 17824879454 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
湖南瑞威尔生物科技有限公司18627957289 18173226957 · [email protected]
湖北威德利化学试剂有限公司17771473825 13385289472 · [email protected]
湖北魏氏化学试剂股份有限公司027-59102966 18717199209 · [email protected]
卓瑞宁（上海）科技有限公司18163338995 18163338995 · [email protected]
淄博容纳生物科技有限公司+86-86-13583358881 +8618560316533 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
Related reactions
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Compound notes
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