magnesium
PubChem CID: 6398441
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCC(CC4CCC(CC5CCC(C5)CC5CC1C2C5)C4)C3 |
| Np Classifier Class | Prenyl quinone meroterpenoids |
| Deep Smiles | COC=O)[C@@H]C=ccC5=O))c/c=C/C=[NH+]/C=Cc[n-]c/C=C[NH+]=C%17[C@@H]CCC=O)OC/C=C/CCC[C@H]CCC[C@@H]CCCCC)C)))))C)))))C)))))C))))))))[C@@H]5C)))))))cC)c5C=C))))))))/C=C5CC)))C))))))/[n-]5))C.[Mg+2] |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Tetrapyrroles and derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCC(CC4CCC(CC5CCC(CC6CC1C2N6)N5)N4)N3 |
| Classyfire Subclass | Chlorins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2130.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_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,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H74MgN4O5+2 |
| Scaffold Graph Node Bond Level | O=C1Cc2c3[nH+]c(cc4ccc(cc5[nH+]c(cc6cc1c2[n-]6)C=C5)[n-]4)CC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATNHDLDRLWWWCB-DEFWCSOQSA-O |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -5.951 |
| Rotatable Bond Count | 22.0 |
| Logd | 8.294 |
| Synonyms | chlorophyll a |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, COC(C)=O, [Mg+2], cC(C)=C(c)C, cC(C)=O, cC=C, c[n-]c, c[nH+]c |
| Compound Name | magnesium, methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 894.551 |
| Formal Charge | 2.0 |
| Monoisotopic Mass | 894.551 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 895.5 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 4.0 |
| 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+, /t32-,33+,37+,41+,51-, /m1./s1 |
| Smiles | CCC1=C(C2=[NH+]C1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=[NH+]5)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 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Linum Perenne (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17436149 - 3. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12557675 - 4. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16516947 - 6. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Reference:ISBN:9780896038776