3-Dehydroshikimate

HCID 439774

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Grundinformationen

CAS: 2922-42-1
Standard-SMILES: O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1
InChIKey: SLWWJZMPHJJOPH-PHDIDXHHSA-N
Summenformel: C7H8O5
Durchschnittliche Molmasse: 172,13 g/mol
Monoisotopische Masse: 172,03717335

Namen und Bezeichner

Bevorzugter Name: 3-Dehydroshikimate
IUPAC: (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid

Namen und Synonyme

3-dehydroshikimate(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid(4S,5R)-4,5-bis(oxidanyl)-3-oxidanylidene-cyclohexene-1-carboxylic acidCHEBI:16630(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylateRefChem:9365127655-56-72922-42-1(-)-3-dehydroshikimic acid(-)-3-Dehydro Shikimic Acid3-dehydroshikimic acid(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid

Weitere Namen anzeigen

1-Cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-oxo-, (4S,5R)-Shikimic Acid Impurity 9Shikimic acid, 3-dehydro-(-)-3-DehydroShikimicAcidSCHEMBL218786orb2942912CHEBI:30918DTXSID101370235

Datenbank-Bezeichner

CAS: 2922-42-1
PubChem CID: 439774
DTXSID: DTXSID701030506
ChEBI: CHEBI:30918
EC Number: 634-499-7
Nikkaji: J412.314J

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

XLogP: -1,4
Polarare Oberfläche (TPSA): 94,8 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 255

Experimentelle und physikochemische Eigenschaften

Collision Cross Section · 3 Einträge

132 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；149.1 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

136.77 Å² [M-H]- [CCS Type: DT; Method: stepped-field]；132.73 Å² [M+H]+ [CCS Type: DT; Method: stepped-field]

149.2 Å² [M+Na]+；131.9 Å² [M+H]+；132.2 Å² [M-H]-

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.