((7-Carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo(b,e)(1,4)dioxepin-9-yl)methyl) hydrogen fumarate
Basic information
- CAS
489-50-9- Standard SMILES
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)C=CC(=O)O)c(O)c(C(=O)O)c(C)c1O2- InChIKey
VEGGRTFDFMUBPD-UHFFFAOYSA-N- Molecular formula
- C22H16O12
- Average molar mass
- 472.4 g/mol
- Monoisotopic mass
- 472.06417594
Overview
((7-Carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo(b,e)(1,4)dioxepin-9-yl)methyl) hydrogen fumarate has been reported in Melanelia stygia, Neophyllis melacarpa, and other organisms with data available.
Names & identifiers
- Preferred name
- ((7-Carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo(b,e)(1,4)dioxepin-9-yl)methyl) hydrogen fumarate
- IUPAC
- 4-(3-carboxyprop-2-enoyloxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
- English name
- Fumarprotocetraric acid
- Molecular formula
- C22H16O12
- Molecular weight
- 472.36
Names & synonyms
Spectrum2_000387Spectrum3_000709Spectrum4_001920KBioGR_002547UNII-5VJ6J3A960SPBio_000573SCHEMBL30383783KBio3_001717EINECS 207-698-8NSC 249984NSC 685588((7-Carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo(b,e)(1,4)dioxepin-9-yl)methyl) hydrogen fumarate
Show more names
Fumarprotocetraric acidFumarylprotocetraric acidFUMARPROTOCETRARIC ACID(RG)FUMARPROTOCETRARIC ACID(RG) 5mg[(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-9-yl)methyl] hydrogen fumarate[(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-9-yl)methyl] hydrogen fumarate9-(3-Carboxy-acryloyloximethyl)-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[B,E][1,4]dioxepin-7-carboxylic acidBut-2-enedioic acid mono-(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[B,E][1,4]dioxepin-9-ylmethyl) ester2-Butenedioic acid (2E)-, 1-[(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-9-yl)methyl] ester2-Butenedioic acid, mono[(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[B,E][1,4]dioxepin-9-yl)methyl] ester, (2E)-
Database identifiers
- CAS
489-50-9- PubChem CID
- 5358397
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 868
Physicochemical properties
- Melting point
- 250 · 250~260℃
- Boiling point
- 805.7 · 805.7±65.0 °C(Predicted)
- Density
- 1.628 · 1.628±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 2.12 · 2.12±0.20(Predicted)
- form
- solid
- InChIKey
- VEGGRTFDFMUBPD-ONEGZZNKSA-N
- SMILES
- O1c2c(c(c(c(c2C)C(=O)O)O)COC(=O)\C=C\C(=O)O)OC(=O)c3c1c(c(cc3C)O)C=O
- LogP
- 4.693 · 4.693 (est)
- FDA UNII
- 5 VJ6J3A960 · 5VJ6J3A960
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 280 · P280-P302+P352
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 · Skin Sens. 1
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P280-P302+P352
Chemistry & industry
Applications
Usesantibacterial
Additional notes
DefinitionChEBI: Fumarprotocetraric acid is a carbonyl compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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