precursor

Showing entry for Physalien

Identification

PhytoHub ID
PHUB000367
Name
Physalien
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1045.716
Monoisotopic Mass
1044.887362215
Chemical Formula
C72H116O4
IUPAC Name
zeaxanthin dipalmitate
InChI Key
XACHQDDXHDTRLX-XLVVAOPESA-N
InChI Identifier
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
6.15e-05 g/l
LogS (ALOGPS)
-7.23
LogP (ALOGPS)
11.01
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
42
Polar Surface Area
52.6
Refractivity
342.13360000000006
Polarizability
141.3440832557916
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.741231015513359
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
GroundcherryVegetables, Fruit vegetables PublicationsShow

Metabolism

No metabolism information available

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