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Pyrroloquinoline Quinone
CAS: 72909-34-3 | C14H6N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72909-34-3
Molecular Formula:
C14H6N2O8
Molecular Mass:
330.21 g/mol
Names and Synonyms:
Pyrroloquinoline Quinone
1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-
4,5-Dihydro-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
Methoxatine
Methoxatin
PQQ
Coenzyme PQQ
Pyrroloquinoline quinone
2,7,9-Tricarboxy-4,5-dihydro-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline
Identifiers:
SMILES:
O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
InChI:
InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.21 g/mol | CAS Common Chemistry |
| 330.208 g/mol | RDKit | |
| 330.012415152 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrroloquinoline_quinone | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1N=C2C(=O)C(=O)C=3C=C(NC3C2=C(C1)C(=O)O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=MMXZSJMASHPLLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyrroloquinoline quinone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 174.71999999999997 Ų | RDKit |
| LogP | 0.5503 | RDKit |
| Molar Refractivity | 73.5626 | RDKit |
