precursor

Showing entry for Cryptoxanthin-alpha

Identification

PhytoHub ID
PHUB000355
Name
Cryptoxanthin-alpha
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
552.887
Monoisotopic Mass
552.433116423
Chemical Formula
C40H56O
IUPAC Name
(1R,4R)-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-2-en-1-ol
InChI Key
ORAKUVXRZWMARG-XBBNTEQGSA-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/h11-14,16-21,23-26,28,36,38,41H,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-,38-/m0/s1
SMILES
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.14e-04 g/l
LogS (ALOGPS)
-6.03
LogP (ALOGPS)
9.10
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
10
Polar Surface Area
20.23
Refractivity
193.39390000000006
Polarizability
72.64500978007992
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.3915650785380587
pKa (strongest acidic)
18.21727233987641
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

NameGroup
ApricotFruit, Drupes PublicationsShow
AvocadoVegetables, Fruit vegetables PublicationsShow
CornCereals and cereal products PublicationsShow
GrapefruitFruit, Citrus PublicationsShow

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

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