Vitamins

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#: 58-85-5        Compound CID:  171548

Formula:  C₁₀H₁₆N₂O₃S        Molecular Weight: 244.31

IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

SMILES: [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2

InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N

InChI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

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#: 303-98-0        Compound CID:  5281915

Formula:  C₅₉H₉₀O₄        Molecular Weight: 863.34

IUPAC Name: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-N

InChI: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+

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#: 605-94-7        Compound CID:  69068

Formula:  C₉H₁₀O₄        Molecular Weight: 182.17

IUPAC Name: 2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione

SMILES: CC1=CC(=O)C(=C(C1=O)OC)OC

InChIKey: UIXPTCZPFCVOQF-UHFFFAOYSA-N

InChI: InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3

Cas#: 51037-30-0        Compound CID:  5310993

Formula:  C₆H₆N₂O₃        Molecular Weight: 154.12

IUPAC Name: 5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid

SMILES: CC1=CN=C(C=[N+]1[O-])C(=O)O

InChIKey: DJQOOSBJCLSSEY-UHFFFAOYSA-N

InChI: InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)

Cas#: 55079-83-9        Compound CID:  5284513

Formula:  C₂₁H₂₆O₃        Molecular Weight: 326.43

IUPAC Name: (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

SMILES: CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC

InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N

InChI: InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+

Cas#: 41294-56-8        Compound CID:  5282181

Formula:  C₂₇H₄₄O₂        Molecular Weight: 400.64

IUPAC Name: (1R,3S,5Z)-5-[(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-methylidenecyclohexane-1,3-diol

SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C

InChIKey: OFHCOWSQAMBJIW-AVJTYSNKSA-N

InChI: InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1

Cas#: 81-13-0        Compound CID:  131204

Formula:  C₉H₁₉NO₄        Molecular Weight: 205.25

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

SMILES: CC(C)(CO)C(C(=O)NCCCO)O

InChIKey: SNPLKNRPJHDVJA-ZETCQYMHSA-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)/t7-/m0/s1

Cas#: 137-08-6        Compound CID:  443753

Formula:  C₁₈H₃₂CaN₂O₁₀        Molecular Weight: 476.54

IUPAC Name: calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate

SMILES: CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Ca+2]

InChIKey: FAPWYRCQGJNNSJ-UBKPKTQASA-L

InChI: InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1

Cas#: 59-02-9        Compound CID:  14985

Formula:  C₂₉H₅₀O₂        Molecular Weight: 430.72

IUPAC Name: (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

SMILES: CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C

InChIKey: GVJHHUAWPYXKBD-IEOSBIPESA-N

InChI: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1