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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
Names and Synonyms:
Chlorophyll A
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)-
Magnesium, [dihydrogen 21-carboxy-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinyl-3-phorbinepropionato(2-)]-, 21-methyl 3-phytyl ester, (E)-
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]]]-
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]]-
Phorbine, magnesium deriv.
(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
Chlorophyll a
α-Chlorophyll
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]]]-
Magnesium pheophytin
Chlorophyll-1
Vegetable chlorophyll
C 3000WS
Identifiers:
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:
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
Key Properties
Melting Point
66-67 °C
CAS Common Chemistry
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 | 894.52 g/mol | CAS Common Chemistry |
| 894.5169999999994 g/mol | RDKit | |
| 893.54258955609 g/mol | RDKit | |
| 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 |
| LogP | 12.75143999999998 | RDKit |
| Molar Refractivity | 266.74469999999917 | RDKit |
