Lutein B/Calthaxanthin/3'-Epilutein
PubChem CID: 10210008
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| Compound Synonyms | 52842-48-5, Lutein B/Calthaxanthin/3'-Epilutein, (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol, Lutein B/ Calthaxanthin/ 3'-Epilutein, (3R,3'S,6'R)-b,e-Carotene-3,3'-diol, 3'-Epilutein, 3a(2)-Epilutein, (3R,3'S,6'R)-lutein, CHEMBL172477, SCHEMBL10029506, CHEBI:176081, KBPHJBAIARWVSC-IRHPOQNPSA-N, DTXSID701317940, LMPR01070030 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 11.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Tetraterpenoids |
| Molecular Formula | C40H56O2 |
| Inchi Key | KBPHJBAIARWVSC-IRHPOQNPSA-N |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | 3'-Epilutein, (3R,3's,6'r)-Lutein |
| Compound Name | Lutein B/Calthaxanthin/3'-Epilutein |
| Kingdom | Organic compounds |
| Exact Mass | 568.428 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 568.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 568.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37+/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@H](CC2(C)C)O)C)/C)/C |
| Defined Bond Stereocenter Count | 9.0 |
| Taxonomy Direct Parent | Xanthophylls |
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