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Molecule
Chlorophyll B
CAS: 519-62-0 · C55H71MgN4O6+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 519-62-0
- Molecular Formula
- C55H71MgN4O6+
- Molecular Mass
- 908.50 g/mol
Identifiers
CAS Registry Number
519-62-0
SMILES
C=Cc1c(C)c2[n-]c1=CC1=NC(=C(CC)C1=CO)C=C1N=C3C(=C1C)C(=O)[C@H](C(=O)OC)C3=C1N=C(C=2)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Mg+2]
InChI Key
NSMUHPMZFPKNMZ-VBYMZDBQSA-M
InChI
InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1
Names and Synonyms
- Chlorophyll B Common Name
- Magnesium, [(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-κN23,κN24,κN25,κN26]-, (SP-4-2)- Synonym
- Magnesium, [dihydrogen 21-carboxy-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-9-vinyl-3-phorbinepropionato(2-)]-, 21-methyl 3-phytyl ester, (E)- Synonym
- Magnesium, [3,7,11,15-tetramethyl-2-hexadecenyl 9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-κN23,κN24,κN25,κN26]-, [SP-4-2-[3S-[3α(2E,7S*,11S*),4β,21β]]]- Synonym
- 3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-, 3,7,11,15-tetramethyl-2-hexadecenyl ester, magnesium complex, [3S-[3α(2E,7S*,11S*),4β,21β]]- Synonym
- Phorbine, magnesium deriv. Synonym
- (SP-4-2)-[(2E,7R,11R)-3,7,11,15-Tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-κN23,κN24,κN25,κN26]magnesium Synonym
- Chlorophyll b Synonym
- β-Chlorophyll Synonym
- Magnesium, [3,7,11,15-tetramethyl-2-hexadecenyl 9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-N23,N24,N25,N26]-, [SP-4-2-[3S-[3α(2E,7S*,11S*),4β,21β]]]- Synonym
- Chlorophyll-β Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 908.50 g/mol | CAS Common Chemistry |
| 908.4999999999993 g/mol | RDKit | |
| 908.5 g/mol | RDKit | |
| 912.532 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorophyll_b | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=2C=C3C(C=C)=C(C4=CC5=[N]6C(=C7C8=C(C(=O)C7C(=O)OC)C(=C9C=C(C1CC)[N]2[Mg+2]6([N-]34)[N-]98)C)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C5C)C | CAS Common Chemistry |
| InChI | InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NSMUHPMZFPKNMZ-VBYMZDBQSA-M | CAS Common Chemistry |
| Name | Chlorophyll b | CAS Common Chemistry |
| Heavy Atom Count | 66 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 141.07999999999998 Ų | RDKit |
| 141.08 Ų | RDKit | |
| 139.34 Ų | chempirical lib | |
| LogP | 10.04632 | RDKit |
| 10.0463 | RDKit | |
| Molar Refractivity | 268.5027999999993 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.5273 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 907.5218541120901 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 908.50 g/mol. Edit any field — others recompute live.
