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

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

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

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

Back