Grundinformationen
- Standard-SMILES
C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O- InChIKey
WTFXTQVDAKGDEY-HTQZYQBOSA-N- Summenformel
- C10H10O6
- Durchschnittliche Molmasse
- 226,18 g/mol
- Monoisotopische Masse
- 226,04773804
Überblick
Chorismic acid is the (3R,4R)-stereoisomer of 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite, a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a chorismate(2-).
Namen und Bezeichner
- Bevorzugter Name
- Chorismic Acid
- IUPAC
- (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
- Englischer Name
- Chorismic acid
- Summenformel
- C10H10O6
- Molmasse
- 226.18
Namen und Synonyme
chorismic acid617-12-9chorismateAcid, ChorismicGI1BLY82Y1(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acidCHEBI:17333DTXSID502106971,5-Cyclohexadiene-1-carboxylic acid, 3-((1-carboxyethenyl)oxy)-4-hydroxy-, (3R-trans)-(3R,4R)-3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid1,5-Cyclohexadiene-1-carboxylic acid, 3-[(1-carboxyethenyl)oxy]-4-hydroxy-, (3R-trans)-(3R,4R)-3-((1-carboxyeth-1-en-1-yl)oxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
Weitere Namen anzeigen
chorismicaci(-)-ChorismateCHORISMIC ACID FREE ACID FROM &ChorisMic acid froM Enterobacter aerogenes >=80%2-[(3-Carboxy-6β-hydroxy-2,4-cyclohexadiene-1α-yl)oxy]acrylic acid(3R,4R)-3-((1-carboxyvinyl)oxy)-4-hydroxycyclohexa-1,5-dienecarboxylic acid
RefChem:388880DTXCID80133188Chorismic acid from Enterobacter aerogenes(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid1,5-Cyclohexadiene-1-carboxylic acid, 3-[(1-carboxyethenyl)oxy]-4-hydroxy-, (3R,4R)-1,5-Cyclohexadiene-1-carboxylic acid, 3-[(1-carboxyvinyl)oxy]-4-hydroxy-, (3R-trans)-(-)-Chorismic acid (3R-trans)-3-(1-Carboxyvinyloxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acidUNII-GI1BLY82Y1
Datenbank-Bezeichner
- CAS
617-12-9- PubChem CID
- 12039
- DTXSID
DTXSID50210697- ChEBI
CHEBI:17333- UNII
- GI1BLY82Y1
- EC Number
- 636-403-9
- Nikkaji
- J7.035A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,2
- Polarare Oberfläche (TPSA)
- 104 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 392
Experimentelle und physikochemische Eigenschaften
Melting Point140 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 105 · 105-108° (dec)
- Siedepunkt
- 556.1 · 556.1±50.0 °C(Predicted)
- Dichte
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 3.59 · 3.59±0.11(Predicted)
- Aggregatzustand
- powder
- InChI
- 1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
- InChIKey
- WTFXTQVDAKGDEY-HTQZYQBOSA-N
- SMILES
- O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- 3
- risk_code
- 45-20/21/22-36/37/38-63
- hazard_code
- T
- safety_code
- 53-23-36/37/39-45
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 1BEye Irrit. 2Repr. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
VerwendenChorismic acid is a metabolite generally used in the study of chorismate-prephenate rearrangement and to synthesize chorismate derivatives.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter20 Anbieter
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Syntechem Co.,Ltd[email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
安泰精细化工技术有限公司18503026267 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
Aladdin Scientific[email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
湖北信康医药化工有限公司027-027-59308705 18871579363 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Ergänzende Hinweise
DefinitionChEBI: The (3R,4R)-stereoisomer of 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid.
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