precursor

Showing entry for Pheophorbide a

Identification

PhytoHub ID
PHUB001913
Name
Pheophorbide a
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
15664-29-6
Average Mass
592.696
Monoisotopic Mass
592.268570275
Chemical Formula
C35H36N4O5
IUPAC Name
3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoic acid
InChI Key
NSFSLUUZQIAOOX-QEWKCGBTSA-N
InChI Identifier
InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1
SMILES
CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(O)=O)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@@H]3C(=O)OC
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.63e-02 g/l
LogS (ALOGPS)
-4.56
LogP (ALOGPS)
4.53
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
7
Polar Surface Area
138.03
Refractivity
167.465
Polarizability
67.63964991545411
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
4.975507385799566
pKa (strongest acidic)
3.6100110770847222
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Chlorophylls
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

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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