Metabolites-Aladdin Scientific

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Pemetrexed, Inhibitor of dihydrofolate reductase;Inhibitor of phosphoribosylglycinamide formyltransferase; phosphoribosylglycinamide synthetase; phosphoribosylaminoimidazole synthetase;Inhibitor of thymidylate synthetase
- ≥98%
Cas#: 137281-23-3 Compound CID: 135410875

Formula: C₂₀H₂₁N₅O₆ Molecular Weight: 427.41

IUPAC Name: (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid

SMILES: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O

InChIKey: WBXPDJSOTKVWSJ-ZDUSSCGKSA-N

InChI: InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1

Synonyms: GTPL5443 | N-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-glutamic acid...
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Pralatrexate, Dihydrofolate reductase inhibitor
- ≥98%
Cas#: 146464-95-1 Compound CID: 148121

Formula: C₂₃H₂₃N₇O₅ Molecular Weight: 477.47

IUPAC Name: (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid

SMILES: C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

InChIKey: OGSBUKJUDHAQEA-WMCAAGNKSA-N

InChI: InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1

Synonyms: (2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid | CHEBI:39196 | (2S)-2-((4-...
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Arachidonic acid, Activator of ClC-2;Activator of K 2P10.1;Activator of K 2P13.1;Inhibitor of K 2P18.1;Activator of K 2P2.1;Channel blocker of K 2P3.1;Activator of K 2P4.1;Activator of K ir2.3;Activator of K ir3.4;Channel blocker of K v4.2;Activator of protein kinase C zet
- ≥99%(GC)
Cas#: 506-32-1 Compound CID: 444899

Formula: C₂₀H₃₂O₂ Molecular Weight: 304.47

IUPAC Name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)O

InChIKey: YZXBAPSDXZZRGB-DOFZRALJSA-N

InChI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

Synonyms: ARA | 5,8,11,14-Eicosatetraenoic acid | C00219 | (5Z,8Z,11Z,14Z)-Icosatetraenoic acid | A0781 | Immunocytophyte | 5,8...
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Raltitrexed, Thymidylate synthase inhibitor
- ≥98%
Cas#: 112887-68-0 Compound CID: 135400182

Formula: C₂₁H₂₂N₄O₆S Molecular Weight: 458.49

IUPAC Name: (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid

SMILES: CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N1

InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-N

InChI: InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1

Synonyms: N-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)carbonyl]-L-glutamic acid | RALTI...
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1-Chloro-2,2,2-trifluoroethyl Difluoromethyl Ether, Potassium channel subfamily K member 2 opener
- ≥98%(GC)
Cas#: 26675-46-7 Compound CID: 3763

Formula: C₃H₂ClF₅O Molecular Weight: 184.49

IUPAC Name: 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane

SMILES: C(C(F)(F)F)(OC(F)F)Cl

InChIKey: PIWKPBJCKXDKJR-UHFFFAOYSA-N

InChI: InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H

Synonyms: BBL100111 | SY050218 | A818554 | CAS-26675-46-7 | Isoflurano [INN-Spanish] | IsoSol | STL454337 | TerrellHSDB 8057 | ...
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2',3'-cGAMP Sodium Salt, Agonist of stimulator of interferon response cGAMP interactor 1
- ≥98%
Cas#: 1441190-66-4 Compound CID: 135564529

Formula: C₂₀H₂₂N₁₀Na₂O₁₃P₂ Molecular Weight: 674.41 (free acid basis)

IUPAC Name: 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O)O

InChIKey: XRILCFTWUCUKJR-INFSMZHSSA-N

InChI: InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

Synonyms: 2/'3/'-cGAMP | cyclic [G(2',5')pA(3',5')p] | UNII-552Y49K43E | J3.180.146J | 2',5'-3',5'-cGAMP | 2'-3'-cyclic GMP-AMP...
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Arachidonic acid
- 1.0 mg/mL in ethanol, certified reference material
Cas#: 506-32-1 Compound CID: 444899

Formula: C₂₀H₃₂O₂ Molecular Weight: 304.47

IUPAC Name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)O

InChIKey: YZXBAPSDXZZRGB-DOFZRALJSA-N

InChI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

Synonyms: 5,8,11,14-Eicosatetraenoic acid | C00219 | (5Z,8Z,11Z,14Z)-Icosatetraenoic acid | A0781 | Immunocytophyte | 5,8,11,14...
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Arachidonic acid
- ≥95%(GC)
Cas#: 506-32-1 Compound CID: 444899

Formula: C₂₀H₃₂O₂ Molecular Weight: 304.47

IUPAC Name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)O

InChIKey: YZXBAPSDXZZRGB-DOFZRALJSA-N

InChI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

Synonyms: 5,8,11,14-Eicosatetraenoic acid | C00219 | (5Z,8Z,11Z,14Z)-Icosatetraenoic acid | A0781 | Immunocytophyte | 5,8,11,14...
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Arachidonic acid, Activator of ClC-2;Activator of K 2P10.1;Activator of K 2P13.1;Inhibitor of K 2P18.1;Activator of K 2P2.1;Channel blocker of K 2P3.1;Activator of K 2P4.1;Activator of K ir2.3;Activator of K ir3.4;Channel blocker of K v4.2;Activator of protein kinase C zet
- 10mM in DMSO
Cas#: 506-32-1 Compound CID: 444899

Formula: C₂₀H₃₂O₂ Molecular Weight: 304.47

IUPAC Name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)O

InChIKey: YZXBAPSDXZZRGB-DOFZRALJSA-N

InChI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

Synonyms: arachidonic acid|506-32-1|arachidonate|Immunocytophyte|(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid|(all-Z)-5,8,11...
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2'3'-cGAMP, Agonist of stimulator of interferon response cGAMP interactor 1
SMILES: Nc1nc(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H]2[C@H]([C@H]1OP(=O)(O)OC[C@@H]1[C@@H](OP(=O)(OC2)O)[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O

InChIKey: XRILCFTWUCUKJR-INFSMZHSSA-N

InChI: InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

Synonyms: 2/'3/'-cGAMP | cyclic [G(2',5')pA(3',5')p] | UNII-552Y49K43E | J3.180.146J | 2',5'-3',5'-cGAMP | 2'-3'-cyclic GMP-AMP...
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