Metabolites-Aladdin Scientific

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Cholecalciferol (D3)
Cas#: 67-97-0 Compound CID: 5280795

Formula: C₂₇H₄₄O Molecular Weight: 384.64

IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N

InChI: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

Synonyms: bmse000507 | CHOLECALCIFEROL [EP MONOGRAPH] | Cyclohexanol, 3-((2E)-2-((1R,3aS,7aR)-1-((1R)-1,5-dimethylhexyl)octahyd...
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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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Arachidonylethanolamide（AEA）, Channel blocker of Ca v3.1;Channel blocker of Ca v3.2;Channel blocker of Ca v3.3;Agonist of CB 1 receptor;Agonist of CB 2 receptor;Allosteric modulator of glycine receptor α1 subunit;Agonist of GPR18;Agonist of GPR55;Channel blocker of K 2P3.1;Inhibitor o
- ≥98%
Cas#: 94421-68-8

Formula: C₂₂H₃₇NO₂ Molecular Weight: 347.543

IUPAC Name: (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide

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

InChIKey: LGEQQWMQCRIYKG-DOFZRALJSA-N

InChI: InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-

Synonyms: AEA | [14C]Anandamide | AEA-D8 | NAE(20:4) | NCGC00161195-05 | 5,8,11,14-Eicosatetraenamide, N-(2-hydroxyethyl)-, (al...
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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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Vitamin D3
- ≥98%
Cas#: 67-97-0 Compound CID: 5280795

Formula: C₂₇H₄₄O Molecular Weight: 384.64

IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N

InChI: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

Synonyms: bmse000507 | CHOLECALCIFEROL [EP MONOGRAPH] | Cyclohexanol, 3-((2E)-2-((1R,3aS,7aR)-1-((1R)-1,5-dimethylhexyl)octahyd...
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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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Vitamin D₃ solution, Vitamin D receptor agonist
- ≥97%
- 100 μg/mL in ethanol
Cas#: 67-97-0 Compound CID: 5280795

Formula: C₂₇H₄₄O Molecular Weight: 384.64

IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N

InChI: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

Synonyms: bmse000507 | CHOLECALCIFEROL [EP MONOGRAPH] | Cyclohexanol, 3-((2E)-2-((1R,3aS,7aR)-1-((1R)-1,5-dimethylhexyl)octahyd...
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Cholecalciferol
Cas#: 67-97-0 Compound CID: 5280795

Formula: C₂₇H₄₄O Molecular Weight: 384.64

IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N

InChI: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

Synonyms: D3-Vicotrat | Oleovitamin D3 | Colecalcipherol | Trivitan | Ebivit | Ricketon | Colecalciferol | Delsterol | Colecalc...
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pregnenolone sulphate, Antagonist of glycine receptor α1 subunit;Antagonist of glycine receptor α2 subunit;Antagonist of glycine receptor β subunit;Activator of TRPM1;Activator of TRPM3
Cas#: 1247-64-9 Compound CID: 105074

IUPAC Name: [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

SMILES: CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C

InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N

InChI: InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1

Synonyms: CMC_13403 | BDBM50503144 | UNII-04Y4D91RG0 | PREGS | Pregnenolone monosulfate | [3H]pregnenolone sulphate | LUZRJRNZX...
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