3-[18-(2-Carboxyethyl)-3,7,8,13,17-pentamethyl-12-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid
PubChem CID: 76043823
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| Compound Synonyms | Ferrocytochrome, Ferrocytochrome b-561, 3-[18-(2-carboxyethyl)-3,7,8,13,17-pentamethyl-12-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid, HMDB12947 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[18-(2-carboxyethyl)-12-ethenyl-3,7,8,13,17-pentamethylporphyrin-21,22-diid-2-yl]propanoic acid, iron |
| Prediction Hob | 1.0 |
| Molecular Formula | C33H32FeN4O4-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KASOULBHUXQGJC-UHFFFAOYSA-L |
| Fcsp3 | 0.2727272727272727 |
| Logs | -2.213 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.818 |
| Compound Name | 3-[18-(2-Carboxyethyl)-3,7,8,13,17-pentamethyl-12-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.177 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 604.177 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 604.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26, /h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41), /p-2 |
| Smiles | CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C([N-]5)C=C1[N-]2)C)CCC(=O)O)C(=C4C)CCC(=O)O)C(=C3C=C)C)C.[Fe] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Corydalis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients