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
neoxanthin
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

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

Taxonomy

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

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
Bell pepper (Capsicum annuum, mild varieties)Vegetables, Fruit vegetables PublicationsShow
Common peaPulses and beans PublicationsShow
Corn saladVegetables, Leaf vegetables PublicationsShow
EndiveVegetables, Leaf vegetables PublicationsShow
European plumFruit, Drupes PublicationsShow
LeekVegetables, Onion-family PublicationsShow
PeachFruit, Drupes PublicationsShow
Rocket saladVegetables, Leaf vegetables PublicationsShow
SpinachVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

Back