precursor

Showing entry for Physalien

Identification

PhytoHub ID
PHUB000367
Name
Physalien
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1045.716
Monoisotopic Mass
1044.887362215
Chemical Formula
C72H116O4
IUPAC Name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate
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
Similar Structures

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
52.60000000000001
Refractivity
342.1336000000001
Polarizability
142.50685889272052
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.741231015513359
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
GroundcherryVegetables, Fruit vegetables 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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