Antheraxanthin
precursor
Showing entry for Antheraxanthin
Identification
- PhytoHub ID
- PHUB000343
- Name
- Antheraxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 640-03-9
- Average Mass
- 584.885
- Monoisotopic Mass
- 584.422945663
- Chemical Formula
- C40H56O3
- IUPAC Name
- (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-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]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
- InChI Key
- OFNSUWBAQRCHAV-OYQUVCAXSA-N
- InChI Identifier
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
- SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
- Structure
Structure for Antheraxanthin
Calculated Properties
- Solubility (ALOGPS)
- 6.58e-04 g/l
- LogS (ALOGPS)
- -5.95
- LogP (ALOGPS)
- 8.37
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 10
- Polar Surface Area
- 52.989999999999995
- Refractivity
- 193.63890000000004
- Polarizability
- 74.09181486088492
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.089506579901021
- pKa (strongest acidic)
- 15.139684034106129
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 27867
- PubChem
- 5281223
- MetaboLights
- MTBLC27867
- PeakForestCompound
- 000295
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Waters Xevo G2 | Positive | 30V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | UNKNOWN | Positive | 30V | View Spectrum |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Bell pepper (Capsicum annuum, mild varieties) | Vegetables, Fruit vegetables | Publications | Show | |
| Paprika | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available