β-Cryptoxanthin
precursor
Showing entry for β-Cryptoxanthin
Identification
- PhytoHub ID
- PHUB000356
- Name
- β-Cryptoxanthin
- Systematic Name
- (3R)-beta,beta-Caroten-3-ol
- Synonyms
- beta-Cryptoxanthin
- Caricaxanthin
- Cryptoxanthin-beta
- Cryptoxanthol
- CAS Number
- 472-70-8
- Average Mass
- 552.887
- Monoisotopic Mass
- 552.433116423
- Chemical Formula
- C40H56O
- IUPAC Name
- (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol
- InChI Key
- DMASLKHVQRHNES-FKKUPVFPSA-N
- InChI Identifier
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
- SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
- Structure
Structure for β-Cryptoxanthin
Calculated Properties
- Solubility (ALOGPS)
- 5.03e-04 g/l
- LogS (ALOGPS)
- -6.04
- LogP (ALOGPS)
- 9.08
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 10
- Polar Surface Area
- 20.23
- Refractivity
- 193.2813000000001
- Polarizability
- 72.71443902051081
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.089784856860705
- pKa (strongest acidic)
- 18.907213404525137
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 10362
- PubChem
- 5281235
- MetaboLights
- MTBLC10362
- Exposome Explorer
- 84
- PeakForestCompound
- 000308
- HMDB
- HMDB0033844
- FooDB (Compounds)
- FDB031285
- FooDB (Compounds)
- FDB097255
- KNApSAcK
- C00000920
- Carotenoids DB
- CA00322
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apricot | Fruit, Drupes | Publications | Show | |
| Bell pepper (Capsicum annuum, mild varieties) | Vegetables, Fruit vegetables | Publications | Show | |
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Corn | Cereals and cereal products | Publications | Show | |
| Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Mango | Fruit, Tropical fruits | Publications | Show | |
| Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Papaya | Fruit, Tropical fruits | Publications | Show | |
| Sweet orange | Fruit, Citrus | 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