Chlorophyll a'
PubChem CID: 6449992
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| Compound Synonyms | Chlorophyll a', Chlorophylls, 22309-13-3, Magnesium, 16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate, 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,21alpha)))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC1CC1CCC(C1)CC1CC3CCC(C4CCC(C2)C4)C3C1 |
| Np Classifier Class | Prenyl quinone meroterpenoids |
| Deep Smiles | COC=O)CC=cc=C5[O-]))cc[n-]5)/C=CN=CC=C5CC)))C))/C=CN=C/C=CN=C%17CCCC=O)OC/C=C/CCCCCCCCCCCCC)C)))))C)))))C)))))C))))))))C5C)))))))C=C5C=C)))C)))))))))))C.[Mg+2] |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Tetrapyrroles and derivatives |
| Scaffold Graph Node Level | C1CC2CC3CCC(N3)C3CCC4CC(CC5CCC(CC1N2)N5)NC43 |
| Classyfire Subclass | Metallotetrapyrroles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2300.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | magnesium, 16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H72MgN4O5 |
| Scaffold Graph Node Bond Level | C1=CC2=NC1=Cc1cc3c([n-]1)=C(CC=3)C1=NC(=CC3=NC(=C2)C=C3)CC1 |
| Inchi Key | ATNHDLDRLWWWCB-WNRKZQPVSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | chlorophylls |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, COC(C)=O, C[O-], [Mg+2], c/C=C1N=C(/C=C2N=C(/C=C3/CCC(C)=N3)C(C)=C2C=C)C(C)=C1C, c[n-]c |
| Compound Name | Chlorophyll a' |
| Exact Mass | 892.535 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 892.535 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 893.5 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| 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+, |
| Smiles | CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2] |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:ISBN:9788185042114