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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D-erythro-sphingosine-1-phosphate, Agonist of GPR12;Agonist of GPR3;Agonist of GPR63;Agonist of GPR6;Agonist of P2RY10;Agonist of S1P 1 receptor;Agonist of S1P 2 receptor;Agonist of S1P 3 receptor;Agonist of S1P 4 receptor;Agonist of S1P 5 receptor
- ≥98%
Cas#: 26993-30-6 Compound CID: 5283560

Formula: C₁₈H₃₈NO₅P Molecular Weight: 379.472

IUPAC Name: [(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate

SMILES: CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O

InChIKey: DUYSYHSSBDVJSM-KRWOKUGFSA-N

InChI: InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1

Synonyms: (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate | 4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen p...
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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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S-(5′-Adenosyl)-L-homocysteine (SAH)
- ≥98%
Cas#: 979-92-0 Compound CID: 439155

Formula: C₁₄H₂₀N₆O₅S Molecular Weight: 384.41

IUPAC Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N

InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N

InChI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

Synonyms: 5'-Deoxy-S-adenosyl-L-homocysteine | CCG-208703 | S-(5'-Adenosyl)-L-homocysteine, crystalline | S-(5'-Deoxyadenosine-...
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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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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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Bilirubin
- 2mM in DMSO
Cas#: 635-65-4(DMSO) Compound CID: 5280352

Formula: C₃₃H₃₆N₄O₆ Molecular Weight: 584.66

IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

SMILES: CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C

InChIKey: BPYKTIZUTYGOLE-IFADSCNNSA-N

InChI: InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-

Synonyms: bilirubin|635-65-4|Hematoidin|Hemetoidin|Bilirubin IX-alpha|Cholerythrin|Bilibubin|Bilirubin IX.alpha.|3-[2-[[3-(2-ca...
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S-(5′-Adenosyl)-L-homocysteine
- 10mM in DMSO
Cas#: 979-92-0 Compound CID: 439155

Formula: C₁₄H₂₀N₆O₅S Molecular Weight: 384.41

IUPAC Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N

InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N

InChI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

Synonyms: S-adenosylhomocysteine|S-adenosyl-L-homocysteine|979-92-0|AdoHcy|S-(5'-adenosyl)-L-homocysteine|S-(5'-deoxyadenosin-5...
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estrone-3-sulphate, Inhibitor of OATP1B1
- ≥98%
Cas#: 481-97-0 Compound CID: 3001028

Formula: C₁₈H₂₂O₅S Molecular Weight: 350.43

IUPAC Name: [(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid

SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O

InChIKey: JKKFKPJIXZFSSB-CBZIJGRNSA-N

InChI: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
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