Identification

PhytoHub ID
PHUB000344
Name
Astaxanthin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
472-61-7
Average Mass
596.852
Monoisotopic Mass
596.386560154
Chemical Formula
C40H52O4
IUPAC Name
astaxanthin
InChI Key
MQZIGYBFDRPAKN-IDLFNPRFNA-N
InChI Identifier
InChI=1/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/s2
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[[email protected]@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[[email protected]@H](O)CC1(C)C
Structure

Calculated Properties

Solubility (ALOGPS)
6.67e-04 g/l
LogS (ALOGPS)
-5.95
LogP (ALOGPS)
7.40
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
10
Polar Surface Area
74.6
Refractivity
195.98260000000008
Polarizability
73.74748916450507
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.5105688194131655
pKa (strongest acidic)
13.071697897767281
Number of Rings
2
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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