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Showing Compound Chlorophyll (FDB016592)

Record Information
Version1.0
Creation date2010-04-08 22:12:31 UTC
Update date2019-11-26 03:13:30 UTC
Primary IDFDB016592
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameChlorophyll
DescriptionChlorophyll belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages. Chlorophyll is found, on average, in the highest concentration within a few different foods, such as dates (Phoenix dactylifera), garden tomato (var.), and apples (Malus pumila). Chlorophyll has also been detected, but not quantified in, several different foods, such as spinaches (Spinacia oleracea), broccolis (Brassica oleracea var. italica), purslanes (Portulaca oleracea), herbal tea, and teas (Camellia sinensis). This could make chlorophyll a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Chlorophyll.
CAS Number8049-84-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Biophylldb_source
C.I. 75810db_source
C.I. Natural green 3, 9CIdb_source
E140db_source
Predicted Properties
PropertyValueSource
Water Solubility9.1e-05 g/LALOGPS
logP8.49ALOGPS
logP11.3ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)-1.2ChemAxon
pKa (Strongest Basic)6.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area124.13 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity260.82 m³·mol⁻¹ChemAxon
Polarizability107.96 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC55H73MgN4O5
IUPAC namemagnesium(2+) ion (3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,12,14,16,18,20(23)-decaen-25-ide
InChI IdentifierInChI=1S/C55H74N4O5.Mg/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;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H2,56,57,58,59,61);/q;+2/p-1/b34-26+;/t32?,33?,37-,41-,51+;/m0./s1
InChI KeySYHZSPMCAROBPW-WJQLOWBJSA-M
Isomeric SMILES[Mg++].[H]\C(COC(=O)CC[C@]1([H])\C2=C3/C4=N/C(=C\C5=C(CC)C(C)=C([N-]5)\C=C5/N\C(=C/C(=N2)[C@@]1([H])C)C(C)=C5C=C)/C(C)=C4C(=O)[C@]3([H])C(=O)OC)=C(\C)CCCC([H])(C)CCCC([H])(C)CCCC(C)C
Average Molecular Weight894.516
Monoisotopic Molecular Weight893.54258959
Classification
Description Belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassChlorins
Direct ParentChlorins
Alternative Parents
Substituents
  • Metallotetrapyrrole skeleton
  • Chlorin
  • Phorbine skeleton
  • Diterpenoid
  • Aryl alkyl ketone
  • Aryl ketone
  • Fatty acid ester
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Substituted pyrrole
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Methyl ester
  • Pyrrole
  • Ketone
  • Carboxylic acid ester
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-c36f2615dcfb6d8d224c2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-c36f2615dcfb6d8d224c2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000090-c36f2615dcfb6d8d224c2019-02-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC01793
Pubchem Compound ID4920
Pubchem Substance IDNot Available
ChEBI ID28966
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDKRQ53-M:KRQ53-M
EAFUS ID627
Dr. Duke IDCHLOROPHYLL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDChlorophyll
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
Anti bacterial33282 An agent that inhibits the growth of or destroys bacteria, playing a crucial role in preventing and treating infections. Therapeutically, it is used to combat bacterial infections, with key medical applications including treating pneumonia, tuberculosis, and skin infections, as well as preventing surgical site infections and sepsis.DUKE
Anti-cancer35610 An agent that inhibits the growth and proliferation of cancer cells, used to treat and manage various types of cancer, including chemotherapy, targeted therapy, and immunotherapy, to reduce tumor size, prevent metastasis, and improve patient survival.DUKE
Anti decubiticAn agent that prevents or treats pressure ulcers (bed sores), promoting wound healing and tissue repair, commonly used in managing immobility-related skin injuries.DUKE
Anti halitosicAn agent that relieves bad breath, targeting volatile sulfur compounds, and reducing oral bacteria. Therapeutically, it freshens breath, prevents mouth odor, and is commonly used in oral care products, such as mouthwashes and toothpastes, to manage halitosis.DUKE
Anti-menorrhagic52217 An agent that reduces heavy menstrual bleeding, playing a biological role in regulating menstrual flow. Therapeutically, it is used to treat menorrhagia, with key medical applications including managing excessive uterine bleeding, dysmenorrhea, and menstrual disorders.DUKE
Anti-mutagenicAn agent that interferes with the mutagenicity of a substance, preventing DNA damage and mutations. Its biological role is to protect cells from genetic alterations, and it has therapeutic applications in cancer prevention and treatment, as well as key medical uses in reducing the risk of genetic disorders and birth defects.DUKE
Anti otitic52217 An agent that reduces inflammation and infection in the ear, commonly used to treat otitis media (middle ear infection) and other ear disorders, promoting hearing health and alleviating symptoms such as pain and discomfort.DUKE
Anti-oxidant22586 An agent that neutralizes free radicals, reducing oxidative stress and cell damage. Its biological role involves protecting cells from harm, and it has therapeutic applications in managing chronic diseases, such as cancer, diabetes, and neurodegenerative disorders, with key medical uses including anti-aging, anti-inflammatory, and cardio protective effects.DUKE
Anti-rhinitic52217 An agent that relieves nasal congestion and allergic rhinitis symptoms, reducing inflammation and histamine release. Therapeutically, it's used to manage rhinitis, sinusitis, and allergic reactions, providing relief from sneezing, runny nose, and itchy eyes.DUKE
Anti-sinusiticAn agent that relieves sinus congestion and pressure, reducing inflammation and discomfort. It is used to treat sinusitis, colds, and allergies, providing therapeutic relief from respiratory symptoms such as congestion, headaches, and facial pain.DUKE
Anti ulcer49201 An agent that reduces stomach acid and protects the mucous lining, preventing ulcer formation. It is used to treat conditions like gastroesophageal reflux disease (GERD), peptic ulcers, and Zollinger-Ellison syndrome, promoting healing and relieving symptoms.DUKE
Cancer preventive35610 An agent that inhibits the development and progression of cancer, reducing tumor formation and growth. It plays a biological role in blocking carcinogenic pathways, and has therapeutic applications in chemoprevention. Key medical uses include reducing the risk of cancer in high-risk individuals and preventing cancer recurrence.DUKE
Colorant37958 A substance that imparts color, with no inherent biological role. Therapeutically, colorants are used to enhance visual appeal and identification of medications. Medically, they are used in diagnostic imaging, such as contrast agents, and in ophthalmic applications to aid in vision correction and protection.DUKE
DeodorantA substance that removes or conceals unpleasant smells, especially bodily odors, playing a hygienic role in reducing sweat-induced bacteria growth, with therapeutic applications in managing body odor disorders, and key medical uses in treating hyperhidrosis and bromhidrosis.DUKE
Dye37958 A coloring agent with various biological roles, therapeutic applications, and medical uses, including diagnostic imaging, photodynamic therapy, and wound healing, while also serving as a contrast agent to enhance visualization in medical imaging procedures.DUKE
Oxidant63248 A chemical that readily accepts electrons, often causing cellular damage. Biologically, oxidants play a role in immune response and cell signaling. Therapeutically, oxidants are used in cancer treatment, such as photodynamic therapy, and as disinfectants. Medically, they are used to treat conditions like acne, wounds, and certain infections, due to their ability to kill bacteria and promote healing.DUKE
Perfumery48318 The art of creating fragrances, playing a biological role in emotional and sensory stimulation. Therapeutically, perfumery has applications in aromatherapy, reducing stress and anxiety. Key medical uses include mood enhancement, pain management, and promoting relaxation, with certain scents exhibiting anti-anxiety and anti-depressant properties.DUKE
Pesticide25944 An agent that kills or repels pests, playing a biological role in controlling insect, weed, and fungal populations. Therapeutically, pesticides have limited applications, but some are used to treat ectoparasitic infestations, such as lice and scabies. Key medical uses include topical treatments for head lice and scabies, highlighting their role in managing parasitic infections.DUKE
Vulnerary73336 An agent that promotes wound healing, tissue repair, and skin regeneration. It facilitates the biological process of recovery, reducing inflammation and infection. Therapeutically, vulneraries are used to treat cuts, burns, ulcers, and other skin injuries, supporting the body's natural healing mechanisms and minimizing scarring.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).