Vitamins

Cas#: 68-26-8        Compound CID:  445354

Formula:  C₂₀H₃₀O        Molecular Weight: 286.45

IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C

InChIKey: FPIPGXGPPPQFEQ-OVSJKPMPSA-N

InChI: InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

Cas#: 59-67-6        Compound CID:  938

Formula:  C₆H₅NO₂        Molecular Weight: 123.11

IUPAC Name: pyridine-3-carboxylic acid

SMILES: C1=CC(=CN=C1)C(=O)O

InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N

InChI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

Cas#: 89-65-6        Compound CID:  54675810

Formula:  C₆H₈O₆        Molecular Weight: 176.12

IUPAC Name: (2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

SMILES: C(C(C1C(=C(C(=O)O1)O)O)O)O

InChIKey: CIWBSHSKHKDKBQ-DUZGATOHSA-N

InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1

Cas#: 5300-03-8        Compound CID:  449171

Formula:  C₂₀H₂₈O₂        Molecular Weight: 300.435

IUPAC Name: (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C

InChIKey: SHGAZHPCJJPHSC-ZVCIMWCZSA-N

InChI: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+

Cas#: 5080-50-2        Compound CID:  2733928

Formula:  C₉H₁₇NO₄·HCl        Molecular Weight: 239.7

IUPAC Name: [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;chloride

SMILES: CC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]

InChIKey: JATPLOXBFFRHDN-DDWIOCJRSA-N

InChI: InChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H/t8-;/m1./s1

Cas#: 58-56-0        Compound CID:  6019

Formula:  C₈H₁₁NO₃·HCl        Molecular Weight: 205.64

IUPAC Name: 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride

SMILES: CC1=NC=C(C(=C1O)CO)CO.Cl

InChIKey: ZUFQODAHGAHPFQ-UHFFFAOYSA-N

InChI: InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H

Cas#: 614-05-1        Compound CID:  101796

Formula:  C₁₂H₁₅N₃O₂S・HCl・Cl        Molecular Weight: 338.25

IUPAC Name: 5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one;chloride;hydrochloride

SMILES: CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO.Cl.[Cl-]

InChIKey: HGYQKVVWNZFPJS-UHFFFAOYSA-N

InChI: InChI=1S/C12H15N3O2S.2ClH/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17;;/h5,7,16H,3-4,6H2,1-2H3;2*1H

Cas#: 2646-71-1       

Formula:  C₂₁H₂₆N₇Na₄O₁₇P₃ · xH₂O        Molecular Weight: 833.35 (anhydrous basis)

IUPAC Name: tetrasodium;[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate

SMILES: [Na+].[Na+].[Na+].[Na+].NC(=O)C1=CN(C=CC1)[C@H]2O[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@H](O)[C@@H]2O

InChIKey: WYWWVJHQDVCHKF-ITGWJZMWSA-J

InChI: InChI=1S/C21H30N7O17P3.4Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;;;;/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35);;;;/q;4*+1/p-4/t10-,11-,13-,14-,15-,16-,20-,21-;;;;/m1..../s1

Cas#: 3493-12-7        Compound CID:  14220

Formula:  C₆H₁₄ClNO₂S        Molecular Weight: 199.69

IUPAC Name: (3-amino-3-carboxypropyl)-dimethylsulfanium;chloride

SMILES: C[S+](C)CCC(C(=O)O)N.[Cl-]

InChIKey: MYGVPKMVGSXPCQ-UHFFFAOYSA-N

InChI: InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H

Cas#: 16485-10-2        Compound CID:  4678

Formula:  C₉H₁₉NO₄        Molecular Weight: 205.25

IUPAC Name: 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

SMILES: CC(C)(CO)C(C(=O)NCCCO)O

InChIKey: SNPLKNRPJHDVJA-UHFFFAOYSA-N

InChI: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

Cas#: 130-37-0        Compound CID:  23665888

Formula:  C₁₁H₉NaO₅S        Molecular Weight: 276.24

IUPAC Name: sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate

SMILES: CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-].[Na+]

InChIKey: XDPFHGWVCTXHDX-UHFFFAOYSA-M

InChI: InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1

Cas#: 5868-05-3        Compound CID:  4476

Formula:  C₂₉H₂₄N₄O₈        Molecular Weight: 556.5

IUPAC Name: [3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate

SMILES: C1=CC(=CN=C1)C(=O)OCC(COC(=O)C2=CN=CC=C2)(COC(=O)C3=CN=CC=C3)COC(=O)C4=CN=CC=C4

InChIKey: KUEUWHJGRZKESU-UHFFFAOYSA-N

InChI: InChI=1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2