Pheophytin
precursor
Showing entry for Pheophytin
Identification
- PhytoHub ID
- PHUB001912
- Name
- Pheophytin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 603-17-8
- Average Mass
- 871.22
- Monoisotopic Mass
- 870.565921499
- Chemical Formula
- C55H74N4O5
- IUPAC Name
- methyl (21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-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-decaene-3-carboxylate
- InChI Key
- CQIKWXUXPNUNDV-QJHQLPLASA-N
- InChI Identifier
InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51?/m1/s1
- SMILES
CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)C3C(=O)OC
- Structure
Structure for Pheophytin
Calculated Properties
- Solubility (ALOGPS)
- 1.91e-04 g/l
- LogS (ALOGPS)
- -6.66
- LogP (ALOGPS)
- 8.56
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 22
- Polar Surface Area
- 127.03000000000002
- Refractivity
- 260.21010000000007
- Polarizability
- 107.19519421352655
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 4.9482287372694405
- pKa (strongest acidic)
- 11.775447866729511
- 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