Neoxanthin
precursor
Showing entry for Neoxanthin
Identification
- PhytoHub ID
- PHUB000366
- Name
- Neoxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 600.884
- Monoisotopic Mass
- 600.417860283
- Chemical Formula
- C40H56O4
- IUPAC Name
- (1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol
- InChI Key
- PGYAYSRVSAJXTE-CLONMANBSA-N
- InChI Identifier
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1
- SMILES
[H]C(=C=C1C(C)(C)C[[email protected]]([H])(O)C[[email protected]@]1(C)O)C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])[[email protected]@]12O[[email protected]]1(C)C[[email protected]@]([H])(O)CC2(C)C
- Structure
Structure for Neoxanthin
Calculated Properties
- Solubility (ALOGPS)
- 8.77e-04 g/l
- LogS (ALOGPS)
- -5.84
- LogP (ALOGPS)
- 7.85
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 9
- Polar Surface Area
- 73.22
- Refractivity
- 194.0311
- Polarizability
- 75.4457054593976
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.7377022034819802
- pKa (strongest acidic)
- 14.00512491956402
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 32446
- PubChem
- 5281247
- MetaboLights
- MTBLC32446
Taxonomy as Precursor
- Family
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Tetraterpenoids
- Direct Parent Name
- Xanthophylls
- Alternative Parent Names
- ["Cyclic alcohols and derivatives", "Dialkyl ethers", "Epoxides", "Hydrocarbon derivatives", "Oxacyclic compounds", "Oxepanes", "Secondary alcohols", "Tertiary alcohols"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "Carotenoids"]
- Substituent Names
- ["Alcohol", "Aliphatic heteropolycyclic compound", "Cyclic alcohol", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxepane", "Oxirane", "Secondary alcohol", "Tertiary alcohol", "Xanthophyll"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show | |
| Bell pepper (Capsicum annuum, mild varieties) | Vegetables, Fruit vegetables | Publications | Show | |
| Common pea | Pulses and beans | Publications | Show | |
| Corn salad | Vegetables, Leaf vegetables | Publications | Show | |
| Endive | Vegetables, Leaf vegetables | Publications | Show | |
| European plum | Fruit, Drupes | Publications | Show | |
| Leek | Vegetables, Onion-family | Publications | Show | |
| Peach | Fruit, Drupes | Publications | Show | |
| Rocket salad | Vegetables, Leaf vegetables | Publications | Show | |
| Spinach | Vegetables, Leaf vegetables | Publications | Show |
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available