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Chlorophyll A

PubChem CID: 12085802

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Compound Synonyms chlorophyll a, 479-61-8, Chlorophyll a (Technical Grade), UNII-YF5Q9EJC8Y, magnesium, methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate, EINECS 207-536-6, C05306, CHLOROPHYLL, CHLOROPHYLL-1, MAGNESIUM PHEOPHYTIN, .ALPHA.-CHLOROPHYLL, CHLOROPHYLL A [MI], VEGETABLE CHLOROPHYLL, CHLOROPHYLL A (USP-RS), CHLOROPHYLL A [USP-RS], E-140(PHAEOPHYTIN A), CHEBI:18230, DTXSID90889346, INS-140(PHAEOPHYTIN A), 42617-16-3, Magnesium, methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate, INS NO.140(PHAEOPHYTIN 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-)-.kappa.N23,.kappa.N24,.kappa.N25,.kappa.N26]-, (SP-4-2)-, 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-[3alpha(2E,7S*,11S*),4beta,21beta]]]-, CHLOROPHYLL A (CONSTITUENT OF SAW PALMETTO) [DSC], ((2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta(at)porphyrin-18-propanoato(2-))magnesium, [(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoato(2-)]magnesium, MFCD00079050, ALPHA-CHLOROPHYLL, 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-)-.KAPPA.N23,.KAPPA.N24,.KAPPA.N25,.KAPPA.N26)-, (SP-4-2)-, 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-)-kappaN23,kappaN24,kappaN25,kappaN26)-, (SP-4-2)-, MAGNESIUM, (3,7,11,15-TETRAMETHYL-2-HEXADECENYL 9-ETHENYL-14-ETHYL-21-(METHOXYCARBONYL)-4,8,13,18-TETRAMETHYL-20-OXO-3-PHORBINEPROPANOATO(2-)-.KAPPA.N23,.KAPPA.N24,.KAPPA.N25,.KAPPA.N26)-, (SP-4-2-(3S-(3.ALPHA.(2E,7S*,11S*),4.BETA.,21.BETA.)))-, 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-(3.ALPHA.(2E,7S*,11S*),4.BETA.,21.BETA.)))-, 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-(3alpha(2E,7S*,11S*),4beta,21beta)))-, MAGNESIUM, (DIHYDROGEN 21-CARBOXY-14-ETHYL-4,8,13,18-TETRAMETHYL-20-OXO-9-VINYL-3-PHORBINEPROPIONATO(2-))-, 21-METHYL 3-PHYTYL ESTER, (E)-, Chlorophyll a, from spinach, Chlorophyll a, analytical standard, DTXCID501028608, AKOS025311474, Chlorophyll a, from Anacystis nidulans algae, CHLOROPHYLL A (CONSTITUENT OF SAW PALMETTO), Chlorophyll A, United States Pharmacopeia (USP) Reference Standard, (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-)-kappaN(23),kappaN(24),kappaN(25),kappaN(26))-magnesium, 207-536-6, 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-(3ALPHA(2E,7S*,11S*),4BETA,21BETA))-, Magnesium, ((2E,7R,11R)3,7,11,15tetramethyl2hexadecenyl (3S,4S,21R)9ethenyl14ethyl21(methoxycarbonyl)4,8,13,18tetramethyl20oxo3phorbinepropanoato(2)kappaN23,kappaN24,kappaN25,kappaN26), (SP42), MAGNESIUM, (3,7,11,15-TETRAMETHYL-2-HEXADECENYL 9-ETHENYL-14-ETHYL-21-(METHOXYCARBONYL)-4,8,13,18-TETRAMETHYL-20-OXO-3-PHORBINEPROPANOATO(2-)-KAPPAN23,KAPPAN24,KAPPAN25,KAPPAN26)-, (SP-4-2-(3S-(3ALPHA(2E,7S*,11S*),4BETA,21BETA)))-, Magnesium, (3,7,11,15tetramethyl2hexadecenyl 9ethenyl14ethyl21(methoxycarbonyl)4,8,13,18tetramethyl20oxo3phorbinepropanoato(2)N23,N24,N25,N26), (SP42(3S(3alpha(2E,7S*,11S*),4beta,21beta)))
Topological Polar Surface Area 96.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 65.0
Isotope Atom Count 0.0
Molecular Complexity 2130.0
Database Name cmaup_ingredients;hmdb_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name magnesium, methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate
Prediction Hob 0.0
Class Tetrapyrroles and derivatives
Superclass Organoheterocyclic compounds
Subclass Chlorins
Molecular Formula C55H72MgN4O5
Prediction Swissadme 0.0
Inchi Key ATNHDLDRLWWWCB-AENOIHSZSA-M
Fcsp3 0.5454545454545454
Logs -6.316
Rotatable Bond Count 22.0
State Solid
Logd 8.516
Synonyms (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-)-kappan(23),kappan(24),kappan(25),kappan(26))-magnesium, Chlorophyll, Chlorophyll a2
Compound Name Chlorophyll A
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 892.535
Formal Charge 0.0
Monoisotopic Mass 892.535
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 893.5
Covalent Unit Count 2.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic heteropolycyclic compounds
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
Smiles CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2]
Nring 6.0
Defined Bond Stereocenter Count 1.0
Taxonomy Direct Parent Chlorins

  • 1. Outgoing r'ship FOUND_IN to/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Zostera Marina (Plant) Rel Props:Source_db:cmaup_ingredients
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