Exact Mass: 216.0035044
Exact Mass Matches: 216.0035044
Found 500 metabolites which its exact mass value is equals to given mass value 216.0035044,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Isobergapten
Isobergapten is a furanocoumarin. Isobergapten is a natural product found in Dorstenia psilurus, Saposhnikovia divaricata, and other organisms with data available. Isobergapten is a furocoumarin. Furocoumarins, are phototoxic and photocarcinogenic. They intercalate DNA and photochemically induce mutations. Furocoumarins are botanical phytoalexins found to varying extents in a variety of vegetables and fruits, notably citrus fruits. The levels of furocoumarins present in our diets, while normally well below that causing evident acute phototoxicity, do cause pharmacologically relevant drug interactions. Some are particularly active against cytochrome P450s. For example, in humans, bergamottin and dihydroxybergamottin are responsible for the grapefruit juice effect, in which these furanocoumarins affect the metabolism of certain drugs. Isobergapten is a member of the class of compounds known as angular furanocoumarins. Angular furanocoumarins are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Isobergapten is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isobergapten can be found in parsnip, which makes isobergapten a potential biomarker for the consumption of this food product. Isobergapten is a non-carcinogenic (not listed by IARC) potentially toxic compound. Furocoumarin toxins can cause stomach ache and may also cause a painful skin reaction when contact with the parsnip plant is combined with UV rays from sunlight (L579) (T3DB). Isobergapten is an allelopathic inhibitor isolated from seeds of Hevacleum laciniatum[1]. Isobergapten is an allelopathic inhibitor isolated from seeds of Hevacleum laciniatum[1].
Bergapten
Bergapten, also known as O-methylbergaptol or heraclin, belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. Bergapten is found, on average, in the highest concentration within a few different foods, such as anises, figs, and parsnips and in a lower concentration in carrots, fennels, and celery stalks. Bergapten has also been detected, but not quantified, in several different foods, such as coconuts, pepper (c. frutescens), corianders, sesbania flowers, and cardamoms. This could make bergapten a potential biomarker for the consumption of these foods. It is also found in rose hip, sweet marjoram, greenthread tea, and tartary buckwheat. Bergapten is a potentially toxic compound. Bergapten is a major constituent of bergamot oil (Citrus bergamia). Present in celery, especially the outer leaves, and other common grocery vegetables. Implicated in photodermatitis among grocery workers. Bergapten was under investigation in clinical trial NCT00533195 "Comparison of UVA1 Phototherapy Versus Photochemotherapy for Patients With Severe Generalized Atopic Dermatitis". Grayish-white microcrystalline powder or yellow fluffy solid. (NTP, 1992) 5-methoxypsoralen is a 5-methoxyfurocoumarin that is psoralen substituted by a methoxy group at position 5. It has a role as a hepatoprotective agent and a plant metabolite. It is a member of psoralens, a 5-methoxyfurocoumarin and an organic heterotricyclic compound. It is functionally related to a psoralen. Bergapten is under investigation in clinical trial NCT00533195 (Comparison of UVA1 Phototherapy Versus Photochemotherapy for Patients With Severe Generalized Atopic Dermatitis). Bergapten is a natural product found in Ficus auriculata, Ficus virens, and other organisms with data available. A linear furanocoumarin that has phototoxic and anti-inflammatory properties, with effects similar to METHOXSALEN. It is used in PUVA THERAPY for the treatment of PSORIASIS. See also: Parsley (part of); Anise (part of); Angelica archangelica root (part of) ... View More ... Bergapten is a major constituent of bergamot oil (Citrus bergamia). Present in celery, esp. the outer leaves, and other common grocery vegetables. Implicated in photodermatitis among grocery workers. It is also found in rose hip, sweet marjoram, greenthread tea, and tartary buckwheat. D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D000893 - Anti-Inflammatory Agents D003879 - Dermatologic Agents CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8020; ORIGINAL_PRECURSOR_SCAN_NO 8017 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8002; ORIGINAL_PRECURSOR_SCAN_NO 8000 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7952; ORIGINAL_PRECURSOR_SCAN_NO 7950 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7968; ORIGINAL_PRECURSOR_SCAN_NO 7967 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8005; ORIGINAL_PRECURSOR_SCAN_NO 8002 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8376; ORIGINAL_PRECURSOR_SCAN_NO 8372 [Raw Data] CBA84_Bergapten_pos_20eV.txt [Raw Data] CBA84_Bergapten_pos_10eV.txt [Raw Data] CBA84_Bergapten_pos_30eV.txt [Raw Data] CBA84_Bergapten_pos_40eV.txt [Raw Data] CBA84_Bergapten_pos_50eV.txt Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms. Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms.
Methoxsalen
8-methoxypsoralen is an odorless white to cream-colored crystalline solid. Bitter taste followed by tingling sensation. (NTP, 1992) Methoxsalen is a member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis. It has a role as a dermatologic drug, an antineoplastic agent, a photosensitizing agent, a cross-linking reagent and a plant metabolite. It is a member of psoralens and an aromatic ether. It is functionally related to a psoralen. A naturally occurring furocoumarin compound found in several species of plants, including Psoralea corylifolia. It is a photoactive substance that forms DNA adducts in the presence of ultraviolet A irradiation. Methoxsalen is a Photoactivated Radical Generator and Psoralen. The mechanism of action of methoxsalen is as a Photoabsorption. The physiologic effect of methoxsalen is by means of Photosensitizing Activity. Methoxsalen is a natural product found in Ammi visnaga, Zanthoxylum mayu, and other organisms with data available. Methoxsalen is a naturally occurring substance isolated from the seeds of the plant Ammi majus with photoactivating properties. As a member of the family of compounds known as psoralens or furocoumarins, methoxsalens exact mechanism of action is unknown; upon photoactivation, methoxsalen has been observed to bind covalently to and crosslink DNA. (NCI04) Methoxsalen is only found in individuals that have used or taken this drug. It is a naturally occurring furocoumarin compound found in several species of plants, including Psoralea corylifolia. It is a photoactive substance that forms DNA adducts in the presence of ultraviolet A irradiation. After activation Methoxsalen binds preferentially to the guanine and cytosine moieties of DNA, leading to cross-linking of DNA, thus inhibiting DNA synthesis and function. A naturally occurring furocoumarin compound found in several species of plants, including Psoralea corylifolia. It is a photoactive substance that forms DNA ADDUCTS in the presence of ultraviolet A irradiation. See also: Angelica archangelica root (part of); Ammi majus seed (part of); Angelica keiskei top (part of) ... View More ... Methoxsalen, also known as oxsoralen or 8-methoxypsoralen, belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group. Methoxsalen is a drug which is used for the treatment of psoriasis and vitiligo. Methoxsalen is a bitter tasting compound. Methoxsalen is found, on average, in the highest concentration within a few different foods, such as parsnips, parsley, and celery stalks and in a lower concentration in wild carrots, carrots, and fennels. Methoxsalen has also been detected, but not quantified, in several different foods, such as figs, green vegetables, corianders, dills, and fruits. Methoxsalen is a potentially toxic compound. A member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis. Present in celery, especies the outer leaves, and other common grocery vegetables. Implicated in photodermatitis among grocery workers. Isolated from Aegle marmelos (bael) D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D - Dermatologicals > D05 - Antipsoriatics > D05A - Antipsoriatics for topical use > D05AD - Psoralens for topical use D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent C1420 - Photosensitizing Agent D003879 - Dermatologic Agents [Raw Data] CBA87_Xanthotoxin_pos_20eV.txt [Raw Data] CBA87_Xanthotoxin_pos_30eV.txt [Raw Data] CBA87_Xanthotoxin_pos_40eV.txt [Raw Data] CBA87_Xanthotoxin_pos_10eV.txt [Raw Data] CBA87_Xanthotoxin_pos_50eV.txt Methoxsalen (8-Methoxypsoralen) is a furanocoumarin compound used in psoralen, used in studies of psoriasis, eczema, vitiligo and some sun-exposed cutaneous lymphomas, and is a P450 inhibitor. Methoxsalen (8-Methoxypsoralen) is a furanocoumarin compound used in psoralen, used in studies of psoriasis, eczema, vitiligo and some sun-exposed cutaneous lymphomas, and is a P450 inhibitor.
Sphondin
Sphondin is a member of the class of compounds known as angular furanocoumarins. Angular furanocoumarins are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Sphondin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Sphondin can be found in parsnip, which makes sphondin a potential biomarker for the consumption of this food product. Sphondin is a non-carcinogenic (not listed by IARC) potentially toxic compound. The furocoumarin 8-methoxypsoralen is carcinogenic to humans, and possibly 5-methoxypsoralen as well (L135). There is some evidence from mouse studies that other furocoumarins are carcinogenic when combined with exposure to UVA radiation (A15105). The SKLM regards the additional risk of skin cancer arising from the consumption of typical quantities of furocoumarin-containing foods, which remain significantly below the range of phototoxic doses, as insignificant. However, the consumption of phototoxic quantities cannot be ruled out for certain foods, particularly celery and parsnips, that may lead to significant increases in furocoumarin concentrations, depending on the storage, processing and production conditions (L2157) Furocoumarin photochemotherapy is known to induce a number of side-effects including erythema, edema, hyperpigmentation, and premature aging of skin. All photobiological effects of furocoumarins result from their photochemical reactions. Because many dietary or water soluble furocoumarins are strong inhibitors of cytochrome P450s, they will also cause adverse drug reactions when taken with other drugs. Cause of phototoxicity in patient with vitiligo (L579) (T3DB). Sphondin is a furanocoumarin. Sphondin is a natural product found in Heracleum lehmannianum, Heracleum asperum, and other organisms with data available. A furanocoumarin derivative isolated from Heracleum laciniatum (L579). Furocoumarins, are phototoxic and photocarcinogenic. They intercalate DNA and photochemically induce mutations. Furocoumarins are botanical phytoalexins found to varying extents in a variety of vegetables and fruits, notably citrus fruits. The levels of furocoumarins present in our diets, while normally well below that causing evident acute phototoxicity, do cause pharmacologically relevant drug interactions. Some are particularly active against cytochrome P450s. For example, in humans, bergamottin and dihydroxybergamottin are responsible for the grapefruit juice effect, in which these furanocoumarins affect the metabolism of certain drugs. Sphondin possesses an inhibitory effect on IL-1β-induced increase in the level of COX-2 protein and PGE2 release in A549 cells[1]. Sphondin possesses an inhibitory effect on IL-1β-induced increase in the level of COX-2 protein and PGE2 release in A549 cells[1].
5-(3-Buten-1-ynyl)-2,2-bithienyl
5-(3-buten-1-ynyl)-2,2'-bithiophene is a member of the class of 2,2'-bithiophenes that is 2,2'-bithiophene substituted by a 3-buten-1-ynyl group at position 5. It has a role as a plant metabolite. It is a member of 2,2'-bithiophenes and an enyne. 5-(3-Buten-1-ynyl)-2,2′-bithienyl. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=1134-61-8 (retrieved 2024-11-15) (CAS RN: 1134-61-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
2-C-methyl-D-erythritol-4-phosphate
2-c-methyl-d-erythritol-4-phosphate is a member of the class of compounds known as monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. 2-c-methyl-d-erythritol-4-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 2-c-methyl-d-erythritol-4-phosphate can be found in a number of food items such as tea, narrowleaf cattail, chickpea, and rocket salad (sspecies), which makes 2-c-methyl-d-erythritol-4-phosphate a potential biomarker for the consumption of these food products.
4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate
Chlorohydrin
Isolated from Carthamus tinctorius (safflower). Chlorohydrin is found in fats and oils and herbs and spices. Chlorohydrin is found in fats and oils. Chlorohydrin is isolated from Carthamus tinctorius (safflower).
Sodium alginate
Stabiliser, emulsifier, thickener, formulation aid [DFC]. The chemical compound sodium alginate is the sodium salt of alginic acid. Sodium alginate is a gum, extracted from the cell walls of brown algae. As a flavorless gum, it is used by the foods industry to increase viscosity and as an emulsifier. As a food additive, sodium alginate is used especially in the production of gel-like foods. For example, bakers Chellies are often gelled alginate jam. [Wikipedia] Stabiliser, emulsifier, thickener, formulation aid [DFC]
Sodium ferulate
C10H9NaO4 (216.03985139999998)
Flavouring ingredient with a sweet clovery, phenolic odour. Sodium ferulate (SF), the sodium salt of ferulic acid, is a drug used in traditional Chinese medicine for treatment of cardiovascular and cerebrovascular diseases and to prevent thrombosis. It is found in the root of Angelica sinensis. It is considered safe and effective. Flavouring ingredient with a sweet clovery, phenolic odour
Sodium_ferulate
C10H9O4Na (216.03985139999998)
Sodium ferulate is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ferulic acid by a sodium ion. It has a role as a plant metabolite, an antioxidant, a MALDI matrix material, an anti-inflammatory agent, an apoptosis inhibitor and a cardioprotective agent. It contains a ferulate. An organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ferulic acid by a sodium ion. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents D002491 - Central Nervous System Agents > D000700 - Analgesics D000975 - Antioxidants > D016166 - Free Radical Scavengers D006401 - Hematologic Agents > D000925 - Anticoagulants D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Ferulic acid sodium is a novel fibroblast growth factor receptor 1 (FGFR1) inhibitor with IC50s of 3.78 and 12.5 μM for FGFR1 and FGFR2, respectively. Ferulic acid sodium is a novel fibroblast growth factor receptor 1 (FGFR1) inhibitor with IC50s of 3.78 and 12.5 μM for FGFR1 and FGFR2, respectively.
5-(Difluoromethoxy)-1H-benzo[d]imidazole-2-thiol
C8H6F2N2OS (216.01688899999996)
trans-5-Chlormethyl-2-(octa-2,4,6-triinyliden)-2,5-dihydro-furan|trans-5-Chlormethyl-2--2,5-dihydro-furan
(E)-5-Chloro-5, 6-dihydro-2-(2, 4, 6-octatriynylidene)-2H-pyran, 9CI|5-Chloro-2-(octa-2,4,6-triynylidene)-5,6-dihydro-2H-pyran|5-Chloro-5, 6-dihydro-2-(2, 4, 6-octatriynylidene)-2H-pyran, 9CI|trans-5-Chlor-2-(octa-2,4,6-triinyliden)-5,6-dihydro-2H-pyran|trans-5-Chlor-2--5,6-dihydro-2H-pyran
(+)-1-chloro-tridec-3t-ene-5,7,9,11-tetrayn-2-ol|1-Chloro-3-tridecene-5, 7, 9, 11-tetrayn-2-ol|13-Chlor-12-hydroxy-10t-tridecen-2.4.6.8-tetrain
8,9-Dihydroxy-3H-naphtho[2,3-c]furan-1-on|8,9-dihydroxy-3H-naphtho[2,3-c]furan-1-one|Beta-Siorigenin|beta-sorigenin
Sodium_ferulate
C10H9NaO4 (216.03985139999998)
Sodium ferulate is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ferulic acid by a sodium ion. It has a role as a plant metabolite, an antioxidant, a MALDI matrix material, an anti-inflammatory agent, an apoptosis inhibitor and a cardioprotective agent. It contains a ferulate. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents D002491 - Central Nervous System Agents > D000700 - Analgesics D000975 - Antioxidants > D016166 - Free Radical Scavengers D006401 - Hematologic Agents > D000925 - Anticoagulants D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Ferulic acid sodium is a novel fibroblast growth factor receptor 1 (FGFR1) inhibitor with IC50s of 3.78 and 12.5 μM for FGFR1 and FGFR2, respectively. Ferulic acid sodium is a novel fibroblast growth factor receptor 1 (FGFR1) inhibitor with IC50s of 3.78 and 12.5 μM for FGFR1 and FGFR2, respectively.
D-Mannuronic acid sodium
D-Mannuronic acid sodium, isolated from Macrocystis pyrifera, has the potential in autoimmune encephalomyelitis (EAE), adjuvant induced arthritis (AIA), nephrotic syndrome, and acute glomerulonephritis studies[1].
Bergapten
D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins relative retention time with respect to 9-anthracene Carboxylic Acid is 0.998 D000893 - Anti-Inflammatory Agents D003879 - Dermatologic Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 0.995 Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2841; CONFIDENCE confident structure Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms. Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms.
Methoxsalen
D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D - Dermatologicals > D05 - Antipsoriatics > D05A - Antipsoriatics for topical use > D05AD - Psoralens for topical use D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent relative retention time with respect to 9-anthracene Carboxylic Acid is 0.910 C1420 - Photosensitizing Agent D003879 - Dermatologic Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 0.909 Methoxsalen (8-Methoxypsoralen) is a furanocoumarin compound used in psoralen, used in studies of psoriasis, eczema, vitiligo and some sun-exposed cutaneous lymphomas, and is a P450 inhibitor. Methoxsalen (8-Methoxypsoralen) is a furanocoumarin compound used in psoralen, used in studies of psoriasis, eczema, vitiligo and some sun-exposed cutaneous lymphomas, and is a P450 inhibitor.
5-methoxypsoralen
A 5-methoxyfurocoumarin that is psoralen substituted by a methoxy group at position 5.
(4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
Sphondin
D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Sphondin possesses an inhibitory effect on IL-1β-induced increase in the level of COX-2 protein and PGE2 release in A549 cells[1]. Sphondin possesses an inhibitory effect on IL-1β-induced increase in the level of COX-2 protein and PGE2 release in A549 cells[1].
5-(difluoromethoxy)-1H-benzimidazole-2-thiol
C8H6F2N2OS (216.01688899999996)
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1092
Bergapten/Heraclin
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 10 INTERNAL_ID 10; CONFIDENCE Reference Standard (Level 1)
9-methoxyfuro[3,2-g]chromen-7-one [IIN-based on: CCMSLIB00000847786]
9-methoxyfuro[3,2-g]chromen-7-one [IIN-based: Match]
8-Methoxypsoralen
CONFIDENCE standard compound; INTERNAL_ID 1021; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7889; ORIGINAL_PRECURSOR_SCAN_NO 7887 CONFIDENCE standard compound; INTERNAL_ID 1021; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7905; ORIGINAL_PRECURSOR_SCAN_NO 7903 CONFIDENCE standard compound; INTERNAL_ID 1021; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7894; ORIGINAL_PRECURSOR_SCAN_NO 7892 CONFIDENCE standard compound; INTERNAL_ID 1021; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8005; ORIGINAL_PRECURSOR_SCAN_NO 8002 CONFIDENCE standard compound; INTERNAL_ID 1021; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7931; ORIGINAL_PRECURSOR_SCAN_NO 7930 CONFIDENCE standard compound; INTERNAL_ID 1021; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8002; ORIGINAL_PRECURSOR_SCAN_NO 8000
1H-Imidazo[4,5-c]pyridin-7-amine,4,6-dichloro-1-methyl-(9CI)
4-methylpiperazine-2-carboxylic acid,dihydrochloride
Ethyl 5-chloro-4-formyl-1-methyl-1H-pyrazole-3-carboxylate
Benzenesulfonamide,N-methyl-4-nitro-
C7H8N2O4S (216.02047679999998)
2-[3-(trifluoromethyl)phenyl]propanedial
C10H7F3O2 (216.03981180000002)
Imidazo[1,2-a]pyridine-3-sulfonyl chloride
C7H5ClN2O2S (215.97602600000002)
Methanesulfonamide,N-(2-nitrophenyl)-
C7H8N2O4S (216.02047679999998)
4-(TRIFLUOROMETHOXY)CINNAMIC ALDEHYDE
C10H7F3O2 (216.03981180000002)
Sodium 3-sulphonatopropyl acrylate
C6H9NaO5S (216.00683840000002)
3-(4-AMINO-5-OXO-3-THIOXO-2,3,4,5-TETRAHYDRO-1,2,4-TRIAZIN-6-YL)PROPANOIC ACID
[3-Chloro-4-(methylsulfanyl)phenyl]acetic acid
C9H9ClO2S (216.00117640000002)
4-methyl-5-nitropyridine-2-carboximidamide,hydrochloride
C7H9ClN4O2 (216.04140040000001)
6-methyl-5-nitropyridine-2-carboximidamide,hydrochloride
C7H9ClN4O2 (216.04140040000001)
2-Amino-5-(aminosulphonyl)benzoic acid
C7H8N2O4S (216.02047679999998)
1-Benzoyl-3,3,3-trifluoroacetone
C10H7F3O2 (216.03981180000002)
2-[4-(trifluoromethyl)phenyl]propanedial
C10H7F3O2 (216.03981180000002)
disodium,1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
C4H2N4Na2O4 (215.98714520000001)
Sodium glycerophosphate
B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05X - I.v. solution additives > B05XA - Electrolyte solutions C78275 - Agent Affecting Blood or Body Fluid > C29730 - Electrolyte Replacement Agent
1-(2,5-Dichloro-3,6-dimethylphenyl)ethanone
C10H10Cl2O (216.01086700000002)
8-methylsulfanyl-4-oxo-1H-quinoline-3-carbonitrile
C11H8N2OS (216.03573179999998)
2-HYDROXY-5-OXO-2,5-DIHYDRO-FURAN-3,4-DICARBOXYLIC ACID DIMETHYL ESTER
4-Chloro-1-(4-chlorophenyl)-1-butanone
C10H10Cl2O (216.01086700000002)
(3-CHLORO-4-METHYLPHENYL)HYDRAZINEHYDROCHLORIDE
C9H9ClO2S (216.00117640000002)
Chloromethyl-1,1,1,3,3,3-hexafluoroisopropyl ether
C4H3ClF6O (215.97766099999998)
3-(Trifluoromethyl)cinnamic acid
C10H7F3O2 (216.03981180000002)
4,6-DICHLORO-1,3-DIMETHYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE
2-Chloro-5,6-dihydrobenzo[h]quinazoline
C12H9ClN2 (216.04542239999998)
6-(THIOPHEN-2-YL)-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-2-AMINE
2,4-Dichloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
C9H10Cl2N2 (216.02210000000002)
1H-BENZO[D]IMIDAZOLE-2-SULFONYL CHLORIDE
C7H5ClN2O2S (215.97602600000002)
2-(5-bromopyridin-3-yl)oxyethanamine
C7H9BrN2O (215.98982039999999)
2-[(4-Chlorophenyl)sulfanyl]propanoic acid
C9H9ClO2S (216.00117640000002)
3,4-Difluoro-5-(methoxycarbonyl)phenylboronic acid
3-chloro-10-hydroxy-10$l^{6}-thia-7,9-diazabicyclo[4.4.0]deca-2,4,6,8,10-pentaene 10-oxide
C7H5ClN2O2S (215.97602600000002)
4-(5-Chloro-3-fluoro-2-pyridinyl)morpholine
C9H10ClFN2O (216.04656519999997)
1H-Pyrrolo[2,3-b]pyridine-3-sulfonyl chloride
C7H5ClN2O2S (215.97602600000002)
2-mercapto-7-methoxy-quinoline-3-carbonitrile
C11H8N2OS (216.03573179999998)
Pyrimidine, 4,6-dichloro-2-cyclopropyl-5-ethyl- (9CI)
C9H10Cl2N2 (216.02210000000002)
5-isocyanato-4-methyl-2-phenyl-1,3-thiazole
C11H8N2OS (216.03573179999998)
2-Amino-4-(aminosulfonyl)benzenecarboxylic acid
C7H8N2O4S (216.02047679999998)
4-Chloro-2-(pyrrolidin-1-yl)thiazole-5-carbaldehyde
(R)-Methyl piperazine-2-carboxylate dihydrochloride
4-Bromo-1-(tetrahydrofuran-3-yl)-1H-pyrazole
C7H9BrN2O (215.98982039999999)
2-AMINO-3-ETHOXYCARBONYL-5-NITROTHIOPHENE
C7H8N2O4S (216.02047679999998)
2-bromo-3-amino-6-methoxy-4-picoline
C7H9BrN2O (215.98982039999999)
Acetic acid,2-[[(4-chlorophenyl)methyl]thio]-
C9H9ClO2S (216.00117640000002)
3-Amino-6-bromo-2-pyrazinecarboxamide
C5H5BrN4O (215.96466999999998)
5-Bromo-3-methoxy-1,2-benzenediamine
C7H9BrN2O (215.98982039999999)
2-Methyl-5-nitrobenzenesulfonamide
C7H8N2O4S (216.02047679999998)
4-(4-isocyanatophenyl)-2-methyl-1,3-thiazole
C11H8N2OS (216.03573179999998)
3-Pyridinamine,2-bromo-6-ethoxy-(9CI)
C7H9BrN2O (215.98982039999999)
2,3-DIHYDRO-1H-INDENE-5-SULFONYL CHLORIDE
C9H9ClO2S (216.00117640000002)
Ethyl 3-bromo-3,3-difluoropropanoate
C5H7BrF2O2 (215.95974460000002)
(Z)-2-(5-AMino-1,2,4-thiadiazol-3-yl)-2-ethoxyiMinoacetic acid
2-methyl-3-nitro-benzenesulfonamide
C7H8N2O4S (216.02047679999998)
IMIDAZO[1,2-A]PYRIDINE-6-CARBONYL CHLORIDE HYDROCHLORIDE
2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone
C7H9BrN2O (215.98982039999999)
(2E)-3-[4-(Trifluoromethoxy)phenyl]acrylaldehyde
C10H7F3O2 (216.03981180000002)
N-(2,6-Difluoro-3-nitrophenyl)acetamide
C8H6F2N2O3 (216.03464699999998)
Methyl 2-methanesulfonylpyrimidine-5-carboxylate
C7H8N2O4S (216.02047679999998)
2-(2-CHLOROETHYL)-1H-BENZO[D]IMIDAZOLE HYDROCHLORIDE
C9H10Cl2N2 (216.02210000000002)
4-bromo-5-methoxybenzene-1,2-diamine
C7H9BrN2O (215.98982039999999)
(3-Chloro-2-oxo-2H-pyrazin-1-yl)acetic acid ethyl ester
Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate
2-Bromo-1-(1,3-dimethyl-1H-pyrazol-5-yl)ethanone
C7H9BrN2O (215.98982039999999)
4-Cyclopropylbenzene-1-sulfonyl chloride
C9H9ClO2S (216.00117640000002)
1,1,2-TRIFLUORO-2-CHLOROETHYL 2,2,2-TRIFLUOROETHYL ETHER
C4H3ClF6O (215.97766099999998)
1H-Pyrazole, 1-(2-bromo-1-oxopropyl)-3-methyl- (9CI)
C7H9BrN2O (215.98982039999999)
(6S)-5,6-Dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-4-one 7,7-dioxide
3-(E)-(TRIFLUOROMETHYL)CINNAMIC ACID
C10H7F3O2 (216.03981180000002)
1H-benzimidazole-5-sulfonyl chloride(SALTDATA: HCl)
C7H5ClN2O2S (215.97602600000002)
4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole
C11H8N2OS (216.03573179999998)
3-(2-chlorophenyl)sulfanylpropanoic acid
C9H9ClO2S (216.00117640000002)
Propanoic acid,3-[(4-chlorophenyl)thio]-
C9H9ClO2S (216.00117640000002)
2-[(5-bromo-2-pyridyl)amino]ethanol
C7H9BrN2O (215.98982039999999)
Ethyl 3-bromo-2,2-difluoropropanoate
C5H7BrF2O2 (215.95974460000002)
4-CHLORO-6-(CHLOROMETHYL)-3-METHYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE
4-benzofuran-2-yl-1,3-thiazol-2-amine
C11H8N2OS (216.03573179999998)
(3,5-Difluoro-4-(Methoxycarbonyl)phenyl)boronic acid
3-Acetylthio-1-(1,3-thiazolin-2-yl)azetidine
C8H12N2OS2 (216.03910219999997)
5-METHYL-3-PHENYL-4-ISOXAZOLYL ISOTHIOCYANATE
C11H8N2OS (216.03573179999998)
4-aminopiperidine-4-carboxylic acid,dihydrochloride
2-[(3-CHLORO-2-METHYLPHENYL)THIO]ACETIC ACID
C9H9ClO2S (216.00117640000002)
4,5-DIFLUORO-O-PHENYLENEDIAMINE DIHYDROCHLORIDE
C6H8Cl2F2N2 (216.00325719999998)
2-(2-CHLOROIMIDAZO[2,1-B]THIAZOL-6-YL)ACETIC ACID
C7H5ClN2O2S (215.97602600000002)
N-Methyl-2-nitrobenzenesulfonamide
C7H8N2O4S (216.02047679999998)
3-(METHYLSULFONYL)PROPYL METHANESULFONATE
C5H12O5S2 (216.01261419999997)
5-(2-amino-6-methylpyrimidin-4-yl)thiophene-2-carbonitrile
N-methyl-3-nitrobenzenesulfonamide
C7H8N2O4S (216.02047679999998)
2-Phenylcyclopropanesulfonyl chloride
C9H9ClO2S (216.00117640000002)
5-Isoxazolepropionic acid,3-methoxy-4-nitro- (1CI)
1-(5-chlorothiophen-2-yl)cyclobutane-1-carboxylic acid
C9H9ClO2S (216.00117640000002)
4-Methyl-3-nitrobenzenesul fonamide
C7H8N2O4S (216.02047679999998)
1,10-Phenanthroline monohydrochloride
C12H9ClN2 (216.04542239999998)
6-chloro-5-nitro-N-propylpyrimidin-4-amine
C7H9ClN4O2 (216.04140040000001)
6-chloro-5-nitro-N-propan-2-ylpyrimidin-4-amine
C7H9ClN4O2 (216.04140040000001)
3-[chloro(difluoro)methyl]sulfanylpentane-2,4-dione
1-(3-(TRIFLUOROMETHYL)PHENYL)PROPANE-1,2-DIONE
C10H7F3O2 (216.03981180000002)
1-[4-(trifluoromethyl)phenyl]propane-1,2-dione
C10H7F3O2 (216.03981180000002)
3-Fluoro-2-methoxy-5-(methylthio)benzeneboronic acid
N1-(2,4-DIFLUORO-5-NITROPHENYL)ACETAMIDE
C8H6F2N2O3 (216.03464699999998)
POTASSIUM TRIFLUORO(2-METHOXYPYRIMIDIN-5-YL)BORATE
5-Mop
D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D000893 - Anti-Inflammatory Agents D003879 - Dermatologic Agents Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms. Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms.
Uvadex
D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D - Dermatologicals > D05 - Antipsoriatics > D05A - Antipsoriatics for topical use > D05AD - Psoralens for topical use D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent C1420 - Photosensitizing Agent D003879 - Dermatologic Agents Methoxsalen (8-Methoxypsoralen) is a furanocoumarin compound used in psoralen, used in studies of psoriasis, eczema, vitiligo and some sun-exposed cutaneous lymphomas, and is a P450 inhibitor. Methoxsalen (8-Methoxypsoralen) is a furanocoumarin compound used in psoralen, used in studies of psoriasis, eczema, vitiligo and some sun-exposed cutaneous lymphomas, and is a P450 inhibitor.
Isobergapten
Isobergapten is an allelopathic inhibitor isolated from seeds of Hevacleum laciniatum[1]. Isobergapten is an allelopathic inhibitor isolated from seeds of Hevacleum laciniatum[1].
(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid
5-Hydroxy-3-carboxy-2,4-hexadienedioic acid 1-methyl ester
3-(2,6-Difluoro-4-hydroxyphenyl)-2-oxopropanoic acid
2-(2-Azaniumyl-3,3-dihydroxypropyl)selanylethylazanium
(E)-2-hydroxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]but-2-enedioic acid
2-(3-Bromo-4-hydroxyphenyl)ethylazanium
C8H11BrNO+ (216.00239559999997)
Isobergapten
Isobergapten is a furanocoumarin. Isobergapten is a natural product found in Dorstenia psilurus, Saposhnikovia divaricata, and other organisms with data available. Isobergapten is a furocoumarin. Furocoumarins, are phototoxic and photocarcinogenic. They intercalate DNA and photochemically induce mutations. Furocoumarins are botanical phytoalexins found to varying extents in a variety of vegetables and fruits, notably citrus fruits. The levels of furocoumarins present in our diets, while normally well below that causing evident acute phototoxicity, do cause pharmacologically relevant drug interactions. Some are particularly active against cytochrome P450s. For example, in humans, bergamottin and dihydroxybergamottin are responsible for the grapefruit juice effect, in which these furanocoumarins affect the metabolism of certain drugs. Isobergapten is an allelopathic inhibitor isolated from seeds of Hevacleum laciniatum[1]. Isobergapten is an allelopathic inhibitor isolated from seeds of Hevacleum laciniatum[1].
Sfondin
Sphondin is a furanocoumarin. Sphondin is a natural product found in Heracleum lehmannianum, Heracleum asperum, and other organisms with data available. A furanocoumarin derivative isolated from Heracleum laciniatum (L579). Furocoumarins, are phototoxic and photocarcinogenic. They intercalate DNA and photochemically induce mutations. Furocoumarins are botanical phytoalexins found to varying extents in a variety of vegetables and fruits, notably citrus fruits. The levels of furocoumarins present in our diets, while normally well below that causing evident acute phototoxicity, do cause pharmacologically relevant drug interactions. Some are particularly active against cytochrome P450s. For example, in humans, bergamottin and dihydroxybergamottin are responsible for the grapefruit juice effect, in which these furanocoumarins affect the metabolism of certain drugs. D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Sphondin possesses an inhibitory effect on IL-1β-induced increase in the level of COX-2 protein and PGE2 release in A549 cells[1]. Sphondin possesses an inhibitory effect on IL-1β-induced increase in the level of COX-2 protein and PGE2 release in A549 cells[1].
5-(3-Buten-1-ynyl)-2,2-bithiophene
A member of the class of 2,2-bithiophenes that is 2,2-bithiophene substituted by a 3-buten-1-ynyl group at position 5.
(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid
2,2,3-Trihydroxydiphenyl ether(2-)
A phenolate anion obtained by selective deprotonation of the 2- and 2-hydroxy groups of 2,2,3-trihydroxydiphenyl ether. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
4-phospho-D-erythronic acid
The D-enantiomer of 4-phosphoerythronic acid.
Calcium L-Threonate
C4H8O5.1/2Ca (215.96235380000002)
Calcium L-Threonate is an anti-osteoporosis agent, and widely used as a calcium supplement[1]. Calcium L-Threonate also stimulates the uptake of ascorbic acid[2].
5-chloro-2-(octa-2,4,6-triynylidene)-5,6-dihydro-2h-pyran
{"Ingredient_id": "HBIN011494","Ingredient_name": "5-chloro-2-(octa-2,4,6-triynylidene)-5,6-dihydro-2h-pyran","Alias": "NA","Ingredient_formula": "C13H9ClO","Ingredient_Smile": "CC#CC#CC#CC=C1C=CC(CO1)Cl","Ingredient_weight": "216.66 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "3564","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "73746270","DrugBank_id": "NA"}
6-chloro-2-methylpyrido[3,4-b]indole
C12H9ClN2 (216.04542239999998)
(2e,5r)-5-chloro-2-(octa-2,4,6-triyn-1-ylidene)-5,6-dihydropyran
5-chloro-2-(octa-2,4,6-triyn-1-ylidene)-5,6-dihydropyran
n-{5-hydroxy-6h,6ah-[1,2]dithiolo[4,3-b]pyrrol-6-yl}-n-methylformamide
7-chloro-9-methylpyrido[3,4-b]indole
C12H9ClN2 (216.04542239999998)