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Molecule
Chlorophyll A
CAS: 479-61-8 · C55H73MgN4O5+
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 479-61-8
- Molecular Formula
- C55H73MgN4O5+
- Molecular Mass
- 894.52 g/mol
Identifiers
CAS Registry Number
479-61-8
SMILES
C=Cc1c(C)c2cc3nc(c4c5nc(cc6[n-]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.[Mg+2]
InChI Key
ATNHDLDRLWWWCB-AENOIHSZSA-M
InChI
InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1
Names and Synonyms
- Chlorophyll A Synonym
- Magnesium, [(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-κN23,κN24,κN25,κN26]-, (SP-4-2)- Synonym
- Magnesium, [dihydrogen 21-carboxy-14-ethyl-4,8,13,18-tetramethyl-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-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-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-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-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-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-κN23,κN24,κN25,κN26]magnesium Synonym
- Chlorophyll a Synonym
- α-Chlorophyll Synonym
- Magnesium, [3,7,11,15-tetramethyl-2-hexadecenyl 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-N23,N24,N25,N26]-, [SP-4-2-[3S-[3α(2E,7S*,11S*),4β,21β]]]- Synonym
- Magnesium pheophytin Synonym
- Chlorophyll-1 Synonym
- Vegetable chlorophyll Synonym
- C 3000WS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 894.52 g/mol | CAS Common Chemistry |
| 894.5169999999994 g/mol | RDKit | |
| 894.517 g/mol | RDKit | |
| 898.549 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorophyll_a | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)CCC1C2=C3C4=C(C(=O)C3C(=O)OC)C(=C5C=C6C(=C(C=7C=C8C(C=C)=C(C9=CC(=[N]2[Mg+2]([N]76)([N-]89)[N-]54)C1C)C)C)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ATNHDLDRLWWWCB-AENOIHSZSA-M | CAS Common Chemistry |
| Melting Point | 66-67 °C | CAS Common Chemistry |
| Name | Chlorophyll a | CAS Common Chemistry |
| Heavy Atom Count | 65 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 125.34000000000002 Ų | RDKit |
| 125.34 Ų | RDKit | |
| 118.75 Ų | chempirical lib | |
| LogP | 12.75143999999998 | RDKit |
| 12.7514 | RDKit | |
| 12.64 | chempirical lib | |
| Molar Refractivity | 266.74469999999917 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 893.54258955609 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
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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.
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MW = 894.52 g/mol. Edit any field — others recompute live.
