MiMeDB: Showing metabocard for Pyrophaeophorbide a (MMDBc0053686)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:31:39 UTC

Update Date

2025-01-16 01:08:52 UTC

Metabolite ID

MMDBc0053686

Metabolite Identification

Common Name

Pyrophaeophorbide a

Description

Pyrophaeophorbide a is found in tea. Pyrophaeophorbide a is isolated from te

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₃₃H₃₄N₄O₃

Average Mass

534.6481

Monoisotopic Mass

534.263091

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-

InChI Key

IEGUQQKIFBYXLG-KCRGODDBSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-24	115.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-24	61.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	659.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	694.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	875.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	237.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	2883.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	100.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	282.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	563.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	249.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	186.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	239.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	9.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	222.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	224.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	438.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2145.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1530.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Pyrophaeophorbide a_TMS_1	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	standard non polar	2025-10-24	901.894
Gas Chromatography	Pyrophaeophorbide a_TMS_2	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O)C3C	standard non polar	2025-10-24	3353.73
Gas Chromatography	Pyrophaeophorbide a_TMS_3	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O)C3C	standard non polar	2025-10-24	1667.94
Gas Chromatography	Pyrophaeophorbide a_TMS_4	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	standard non polar	2025-10-24	2473.7
Gas Chromatography	Pyrophaeophorbide a_TMS_5	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	standard non polar	2025-10-24	2140.68
Gas Chromatography	Pyrophaeophorbide a_TMS_6	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O)C3C	standard non polar	2025-10-24	2265.86
Gas Chromatography	Pyrophaeophorbide a_TMS_7	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	standard non polar	2025-10-24	1511.5
Gas Chromatography	Pyrophaeophorbide a_TMS_1	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	standard polar	2025-10-24	811.054
Gas Chromatography	Pyrophaeophorbide a_TMS_2	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O)C3C	standard polar	2025-10-24	2047.13
Gas Chromatography	Pyrophaeophorbide a_TMS_3	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O)C3C	standard polar	2025-10-24	1730.83
Gas Chromatography	Pyrophaeophorbide a_TMS_4	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	standard polar	2025-10-24	2651.4
Gas Chromatography	Pyrophaeophorbide a_TMS_5	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	standard polar	2025-10-24	1822.65
Gas Chromatography	Pyrophaeophorbide a_TMS_6	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O)C3C	standard polar	2025-10-24	1397.35
Gas Chromatography	Pyrophaeophorbide a_TMS_7	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	standard polar	2025-10-24	1292.74

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Pyrophaeophorbide a (MMDBc0053686)

MOL for #<Metabolite:0x00005643236f4a70>

3D MOL for #<Metabolite:0x00005643236f4a70>

3D SDF for #<Metabolite:0x00005643236f4a70>

3D-SDF for #<Metabolite:0x00005643236f4a70>

PDB for #<Metabolite:0x00005643236f4a70>

3D PDB for #<Metabolite:0x00005643236f4a70>

SMILES for #<Metabolite:0x00005643236f4a70>

INCHI for #<Metabolite:0x00005643236f4a70>

Structure for #<Metabolite:0x00005643236f4a70>

3D Structure for #<Metabolite:0x00005643236f4a70>