PhytoHub: Showing entry for Pheophorbide a

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

External Links

No external links

Taxonomy as Food Phytochemical

Family: Miscellaneous phytochemicals
Class: Chlorophylls
Sub-class: Not Available

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

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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Showing entry for Pheophorbide a