Xantofyl Palmitate
PubChem CID: 5281240
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| Compound Synonyms | Helenien, 547-17-1, Xantofyl Palmitate, Lutein dipalmitate, Adaptinol, Xantofil palmitato, Xantofyli palmitas, Xantofyl palmitate [INN], Helenien (JAN), Palmitate de xantofyle, Palmitato de xantofila, Dipalmitoyllutein, Xantofyl palmitate (INN), Lutein dipalmitinsaeureester, Xantofil palmitato [DCIT], Lutein bispalmitate, Adaptinol (TN), Xantofyli palmitas [INN-Latin], [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hexadecanoyloxy-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-yl] hexadecanoate, V2W1791D7V, Xanthophyll, dipalmitate, HELENIEN [JAN], EINECS 208-916-4, Palmitate de xantofyle [INN-French], Palmitato de xantofila [INN-Spanish], Xanthophyll dipalmitate, XANTOFYL PALMITATE [MART.], XANTOFYL PALMITATE [WHO-DD], .beta.,.epsilon.-Carotene-3,3'-diol, dihexadecanoate, (3R,3'R,6'R)-, Xantofyli palmitas (INN-Latin), XANTOFYL PALMITATE (MART.), beta,epsilon-Carotene-3,3'-diol, dihexadecanoate, (3R,3'R,6'R)-, Palmitate de xantofyle (INN-French), Palmitato de xantofila (INN-Spanish), .BETA.,.EPSILON.-CAROTENE-3,3'-DIOL, 3,3'-DIHEXADECANOATE, (3R,3'R,6'R)-, [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hexadecanoyloxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-yl] hexadecanoate, AC1NQY93, UNII-V2W1791D7V, ((1R)-4-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((1R,4R)-4-hexadecanoyloxy-2,6,6-trimethyl-cyclohex-2-en-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-3,5,5-trimethyl-cyclohex-3-en-1-yl) hexadecanoate, ((1R)-4-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((1R,4R)-4-hexadecanoyloxy-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-yl) hexadecanoate, CHEBI:5636, YHGJHDJZIOYZIR-URPSFYETSA-N, 4-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate, 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate, HY-N8731, beta-Carotene-4,4'-diol dipalmitate, MFCD00198032, AKOS040761824, FH139236, CS-0148983, C08597, D01031, Q27106836, Xantofyl palmitate, beta-Carotene-4,4'-diol dipalmitate, (6'R)-beta,epsilon-Carotene-3(R),3'(R)-diol dipalmitate, BETA,EPSILON-CAROTENE-3,3'-DIOL, 3,3'-DIHEXADECANOATE, (3R,3'R,6'R)-, (R)-3,5,5-trimethyl-4-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-((1R,4R)-2,6,6-trimethyl-4-(palmitoyloxy)cyclohex-2-enyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl)cyclohex-3-enyl palmitate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-ε) |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H]C=C[C@@H]CC6C)C)))OC=O)CCCCCCCCCCCCCCC)))))))))))))))))))C)))))C)))))C))))))/C)))))/C)))))C |
| Heavy Atom Count | 76.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1980.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hexadecanoyloxy-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-yl] hexadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 26.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C72H116O4 |
| Scaffold Graph Node Bond Level | C(=CC=CC=CC=CC=CC1C=CCCC1)C=CC=CC=CC=CC1=CCCCC1 |
| Inchi Key | YHGJHDJZIOYZIR-URPSFYETSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 42.0 |
| Synonyms | helenien |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C, CC(C)=CC |
| Compound Name | Xantofyl Palmitate |
| Exact Mass | 1044.89 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1044.89 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 1045.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 9.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(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)OC(=O)CCCCCCCCCCCCCCC)C)/C)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279