Chembase list of 866358 unique molecular structures

(2S)-2-amino-4-(methylsulfanyl)(1-¹³C)butanoic acid

$$$$ Data

M. F.

C5H11NO2S

Suppliers	Catalog Number
Sigma Aldrich	660876 490083 608149

Database	Data ID
PubChem	15556490

M. W.

150.20399484

CAS

81202-04-2

Similarity

N/A

ID: 135102

(2S)-2-amino-3-(4-hydroxyphenyl)(2-¹³C)propanoic acid

$$$$ Data

M. F.

C9H11NO3

Suppliers	Catalog Number
Sigma Aldrich	605107

Database	Data ID
PubChem	12209705

M. W.

182.18119484

CAS

Similarity

N/A

ID: 135103

(2S)-2-amino-3-[4-hydroxy(4-¹³C)phenyl]propanoic acid

$$$$ Data

M. F.

C9H11NO3

Suppliers	Catalog Number
Sigma Aldrich	605093

Database	Data ID
PubChem	12209719

M. W.

182.18119484

CAS

81201-90-3

Similarity

N/A

ID: 135104

(¹³C)methanol

$$$$ Data

M. F.

CH4O

Suppliers	Catalog Number
Sigma Aldrich	293865 606936 603546 (more...)

Database	Data ID
PubChem	11205710

M. W.

33.03451484

CAS

154441-63-1

Similarity

N/A

ID: 135105

methyl 4-iodo(1,2,3,4,5,6-¹³C₆)benzoate

$$$$ Data

M. F.

C8H7IO2

Suppliers	Catalog Number
Sigma Aldrich	604275

Database	Data ID
PubChem	71309086

M. W.

268.00037903

CAS

Similarity

N/A

ID: 135106

methyl (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-¹³C₁

$$$$ Data

M. F.

C17H34O2

Suppliers	Catalog Number
Sigma Aldrich	605697

Database	Data ID
PubChem	71309087

M. W.

286.33313741

CAS

Similarity

N/A

ID: 135107

methyl (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-¹³C

$$$$ Data

M. F.

C19H38O2

Suppliers	Catalog Number
Sigma Aldrich	605719

Database	Data ID
PubChem	71309088

M. W.

316.37160708

CAS

56599-84-9

Similarity

N/A

ID: 135108

(¹³C)methanamine

$$$$ Data

M. F.

CH5N

Suppliers	Catalog Number
Sigma Aldrich	603325

Database	Data ID
PubChem	16211799

M. W.

32.04975484

CAS

106448-86-6

Similarity

N/A

ID: 135109

(¹³C)methan(¹⁵N)amine

$$$$ Data

M. F.

CH5N

Suppliers	Catalog Number
Sigma Aldrich	607118

Database	Data ID
PubChem	71309089

M. W.

33.04316374

CAS

1449-71-4

Similarity

N/A

ID: 135110

methoxy(¹⁵N₂)methanimidamide hydrochloride

$$$$ Data

M. F.

C2H7ClN2O

Suppliers	Catalog Number
Sigma Aldrich	608467

Database	Data ID
PubChem	71309090

M. W.

113.52225263

CAS

1173020-26-2

Similarity

N/A

ID: 135111

potassium 2-(hydrogen phosphonatooxy)(3-¹³C)prop-2-enoic a...

$$$$ Data

M. F.

C3H4KO6P

Suppliers	Catalog Number
Sigma Aldrich	571237

Database	Data ID
PubChem	23697314

M. W.

207.12497584

CAS

Similarity

N/A

ID: 135112

benzene-1,2-dicarbonyl dichloride

$$$$ Data

M. F.

C8H4Cl2O2

Suppliers	Catalog Number
Sigma Aldrich	604151

Database	Data ID
PubChem	71309091

M. W.

205.00746968

CAS

Similarity

N/A

ID: 135113

potassium (1-¹³C)octadec-9-enoate

$$$$ Data

M. F.

C18H33KO2

Suppliers	Catalog Number
Sigma Aldrich	605778

Database	Data ID
PubChem	71309092

M. W.

321.54437484

CAS

Similarity

N/A

ID: 135114

potassium (1,2,3,4-¹³C₄)hexadecanoate

$$$$ Data

M. F.

C16H31KO2

Suppliers	Catalog Number
Sigma Aldrich	605808

Database	Data ID
PubChem	71309094

M. W.

298.48505935

CAS

1173021-82-3

Similarity

N/A

ID: 135115

potassium (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-¹³C_...

$$$$ Data

M. F.

C16H31KO2

Suppliers	Catalog Number
Sigma Aldrich	687871 605751

Database	Data ID
PubChem	71309095

M. W.

310.39691741

CAS

Similarity

N/A

ID: 135116

(3-¹³C)prop-1-yne

$$$$ Data

M. F.

C3H4

Suppliers	Catalog Number
Sigma Aldrich	603341

Database	Data ID
PubChem	12204881

M. W.

41.05651484

CAS

Similarity

N/A

ID: 135117

(1,2-¹³C₂)propane-1,2-diol

$$$$ Data

M. F.

C3H8O2

Suppliers	Catalog Number
Sigma Aldrich	603678

Database	Data ID
PubChem	71309096

M. W.

78.07972968

CAS

Similarity

N/A

ID: 135118

2-hydroxybenzoic acid

$$$$ Data

M. F.

C7H6O3

Suppliers	Catalog Number
Sigma Aldrich	606901

Database	Data ID
PubChem	12217763

M. W.

139.11339484

CAS

Similarity

N/A

ID: 135119

2-[(¹³C)methylamino]acetic acid

$$$$ Data

M. F.

C3H7NO2

Suppliers	Catalog Number
Sigma Aldrich	605247

Database	Data ID
PubChem	71309097

M. W.

90.08583484

CAS

Similarity

N/A

ID: 135120

sodium 3-hydroxy(1,2,3,4-¹³C₄)butanoate

$$$$ Data

M. F.

C4H7NaO3

Suppliers	Catalog Number
Sigma Aldrich	606030

Database	Data ID
PubChem	71309098

M. W.

130.05696935

CAS

Similarity

N/A

ID: 135121

1-ethenyl(1,2,3,4,5,6-¹³C₆)benzene

$$$$ Data

M. F.

C8H8

Suppliers	Catalog Number
Sigma Aldrich	606642

Database	Data ID
PubChem	11469050

M. W.

110.10504903

CAS

287399-41-1

Similarity

N/A

ID: 135122

{2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}bis(¹³C)met...

$$$$ Data

M. F.

C26H29NO

Suppliers	Catalog Number
Sigma Aldrich	605913

Database	Data ID
PubChem	71309100

M. W.

373.49986968

CAS

Similarity

N/A

ID: 135123

2-phenyl(1-¹³C)ethan-1-amine

$$$$ Data

M. F.

C8H11N

Suppliers	Catalog Number
Sigma Aldrich	605298

Database	Data ID
PubChem	71309101

M. W.

122.17229484

CAS

Similarity

N/A

ID: 135124

2-amino(1,2-¹³C₂)ethane-1-sulfonic acid

$$$$ Data

M. F.

C2H7NO3S

Suppliers	Catalog Number
Sigma Aldrich	605956

Database	Data ID
PubChem	49849887

M. W.

127.13218968

CAS

70155-54-3

Similarity

N/A

ID: 135125

1-methyl(1-¹³C)benzene

$$$$ Data

M. F.

C7H8

Suppliers	Catalog Number
Sigma Aldrich	606553

Database	Data ID
PubChem	12205489

M. W.

93.13107484

CAS

Similarity

N/A

ID: 135126

1-methyl(1,2,3,4,5,6-¹³C₆)benzene

$$$$ Data

M. F.

C7H8

Suppliers	Catalog Number
Sigma Aldrich	606618

Database	Data ID
PubChem	71309102

M. W.

98.09434903

CAS

287399-35-3

Similarity

N/A

ID: 135127

ethyl 2-(diethoxyphosphoryl)(2-¹³C)acetate

$$$$ Data

M. F.

C8H17O5P

Suppliers	Catalog Number
Sigma Aldrich	603651 293202

Database	Data ID
PubChem	16211869

M. W.

225.18399584

CAS

82426-28-6

Similarity

N/A

ID: 135128

4-hydroxy-3-(¹³C)methoxybenzaldehyde

$$$$ Data

M. F.

C8H8O3

Suppliers	Catalog Number
Sigma Aldrich	606154
TRC	V097502

Database	Data ID
PubChem	12226905

M. W.

153.13997484

CAS

86884-84-6

Similarity

N/A

ID: 135129

(⁸³Kr)krypton

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	601969 601950

Database	Data ID
PubChem	71309103

M. W.

82.914136

CAS

Similarity

N/A

ID: 135130

4-hydroxy-3-methoxybenzaldehyde

$$$$ Data

M. F.

C8H8O3

Suppliers	Catalog Number
Sigma Aldrich	606146

Database	Data ID
PubChem	12226901

M. W.

153.13997484

CAS

Similarity

N/A

ID: 135131

3,4-dimethoxybenzaldehyde

$$$$ Data

M. F.

C9H10O3

Suppliers	Catalog Number
Sigma Aldrich	603570

Database	Data ID
PubChem	45039057

M. W.

167.16655484

CAS

1173022-44-0

Similarity

N/A

ID: 135132

(1,2-¹³C₂)ethynyltrimethylsilane

$$$$ Data

M. F.

C5H10Si

Suppliers	Catalog Number
Sigma Aldrich	603511

Database	Data ID
PubChem	66552881

M. W.

100.20370968

CAS

285138-86-5

Similarity

N/A

ID: 135133

1,2,3-trichloro(1,2,3-¹³C₃)propane

$$$$ Data

M. F.

C3H5Cl3

Suppliers	Catalog Number
Sigma Aldrich	606359

Database	Data ID
PubChem	16217550

M. W.

150.40876451

CAS

Similarity

N/A

ID: 135134

1,3-dibromo(1,2,3-¹³C₃)propane

$$$$ Data

M. F.

C3H6Br2

Suppliers	Catalog Number
Sigma Aldrich	603716

Database	Data ID
PubChem	71309104

M. W.

204.86570451

CAS

Similarity

N/A

ID: 135135

(1,3-¹³C₂)propane-1,3-diol

$$$$ Data

M. F.

C3H8O2

Suppliers	Catalog Number
Sigma Aldrich	603554

Database	Data ID
PubChem	71309105

M. W.

78.07972968

CAS

Similarity

N/A

ID: 135136

(1,2,3,4-¹³C₄)butane-1,4-diol

$$$$ Data

M. F.

C4H10O2

Suppliers	Catalog Number
Sigma Aldrich	603600

Database	Data ID
PubChem	71309106

M. W.

94.09161935

CAS

286012-95-1

Similarity

N/A

ID: 135137

1-bromo-3-fluoro(1,2,3,4,5,6-¹³C₆)benzene

$$$$ Data

M. F.

C6H4BrF

Suppliers	Catalog Number
Sigma Aldrich	606391

Database	Data ID
PubChem	71309107

M. W.

180.95429223

CAS

Similarity

N/A

ID: 135138

(1-¹³C)pentan-1-ol

$$$$ Data

M. F.

C5H12O

Suppliers	Catalog Number
Sigma Aldrich	603627

Database	Data ID
PubChem	12225307

M. W.

89.14083484

CAS

58454-11-8

Similarity

N/A

ID: 135139

1-phenyl(1-¹³C)ethan-1-ol

$$$$ Data

M. F.

C8H10O

Suppliers	Catalog Number
Sigma Aldrich	603465

Database	Data ID
PubChem	71309108

M. W.

123.15705484

CAS

Similarity

N/A

ID: 135140

1-[(1,2-¹³C₂)pentan-2-yl]naphthalene

$$$$ Data

M. F.

C15H18

Suppliers	Catalog Number
Sigma Aldrich	604429

Database	Data ID
PubChem	71309109

M. W.

200.28872968

CAS

Similarity

N/A

ID: 135141

2-(4-aminophenyl)(1-¹³C)acetic acid

$$$$ Data

M. F.

C8H9NO2

Suppliers	Catalog Number
Sigma Aldrich	603856

Database	Data ID
PubChem	66995528

M. W.

152.15521484

CAS

1173022-36-0

Similarity

N/A

ID: 135142

2-iodo(1-¹³C)propane

$$$$ Data

M. F.

C3H7I

Suppliers	Catalog Number
Sigma Aldrich	603724

Database	Data ID
PubChem	71309110

M. W.

170.98480484

CAS

Similarity

N/A

ID: 135143

2-sulfanyl(1-¹³C)ethan-1-ol

$$$$ Data

M. F.

C2H6OS

Suppliers	Catalog Number
Sigma Aldrich	603848

Database	Data ID
PubChem	71309111

M. W.

79.12609484

CAS

286013-19-2

Similarity

N/A

ID: 135144

2-(¹³C)methylfuran

$$$$ Data

M. F.

C5H6O

Suppliers	Catalog Number
Sigma Aldrich	604348

Database	Data ID
PubChem	12200726

M. W.

83.09319484

CAS

105855-03-6

Similarity

N/A

ID: 135145

2-methyl(2-¹³C)but-2-ene

$$$$ Data

M. F.

C5H10

Suppliers	Catalog Number
Sigma Aldrich	604461

Database	Data ID
PubChem	71309112

M. W.

71.12555484

CAS

Similarity

N/A

ID: 135146

3,4-dihydroxybenzene-1-(¹⁵N)carbonitrile

$$$$ Data

M. F.

C7H5NO2

Suppliers	Catalog Number
Sigma Aldrich	607584

Database	Data ID
PubChem	71309113

M. W.

137.10616374

CAS

Similarity

N/A

ID: 135147

4-hydroxy(1,2,3,4,5,6-¹³C₆)benzoic acid

$$$$ Data

M. F.

C7H6O3

Suppliers	Catalog Number
Sigma Aldrich	606472

Database	Data ID
PubChem	71309114

M. W.

145.06932387

CAS

287399-28-4

Similarity

N/A

ID: 135148

N-[(1,2,3,4,5,6-¹³C₆)phenyl]acetamide

$$$$ Data

M. F.

C8H9NO

Suppliers	Catalog Number
Sigma Aldrich	603910
TRC	A161353 A168333

Database	Data ID
PubChem	12199320

M. W.

141.11908903

CAS

201741-03-9

Similarity

N/A

ID: 135149

(1,2-¹³C₂)acetic acid

$$$$ Data

M. F.

C2H4O2

Suppliers	Catalog Number
Sigma Aldrich	607401 282022

Database	Data ID
PubChem	11182567

M. W.

62.03726968

CAS

16651-47-1

Similarity

N/A

ID: 135150

1-[(1,2,3,4,5,6-¹³C₆)phenyl](1,2-¹

$$$$ Data

M. F.

C8H8O

Suppliers	Catalog Number
Sigma Aldrich	606413

Database	Data ID
PubChem	71309115

M. W.

128.0897587

CAS

Similarity

N/A

Part I: Carbon
- I.1: Carbon-Carbon Bonds
- I.1.1 Alkanes
- Primary carbon
- Secondary carbon
- Tertiary carbon
- Quaternary carbon
- I.1.2 C-C double and Triple Bonds
- Alkene
- Alkyne
- Allene
- I.2: One Carbon-Hetero Bond
- I.2.1 Alkyl Halogenides
- Alkylchloride
- Alkylfluoride
- Alkylbromide
- Alkyliodide
- I.2.2 Alcohols and Ethers
- Alcohol
- Primary alcohol
- Secondary alcohol
- Tertiary alcohol
- Dialkylether
- Dialkylthioether
- Alkylarylether
- Diarylether
- Alkylarylthioether
- Diarylthioether
- Oxonium
- I.2.3 Amines
- Amine
- Primary aliphatic amine
- Secondary aliphatic amine
- Tertiary aliphatic amine
- Quaternary aliphatic ammonium
- Primary aromatic amine
- Secondary aromatic amine
- Tertiary aromatic amine
- Quaternary aromatic ammonium
- Secondary mixed amine
- Tertiary mixed amine
- Quaternary mixed ammonium
- Ammonium
- I.2.4 Others
- Alkylthiol
- Dialkylthioether
- Alkylarylthioether
- Disulfide
- 1,2-Aminoalcohol
- 1,2-Diol
- 1,1-Diol
- Hydroperoxide
- Peroxo
- Organolithium compounds
- Organomagnesium compounds
- Organometallic compounds
- I.3: Two Carbon-Hetero Bonds (Carbonyl and Derivatives)
- I.3.1 Double Bond to Hetero
- Aldehyde
- Ketone
- Thioaldehyde
- Thioketone
- Imine
- Immonium
- Oxime
- Oximether
- I.3.2. Two Single Bonds to Hetero
- Acetal
- Hemiacetal
- Aminal
- Hemiaminal
- Thioacetal
- Thiohemiacetal
- Halogen acetal like
- Acetal like
- Halogenmethylen ester and similar
- NOS methylen ester and similar
- Hetero methylen ester and similar
- Cyanhydrine
- I.3.3 Single Bond to Hetero, C=C Double Bond (Enols and Similar)
- Chloroalkene
- Fluoroalkene
- Bromoalkene
- Iodoalkene
- Enol
- Endiol
- Enolether
- Enolester
- Enamine
- Thioenol
- Thioenolether
- I.4: Three Carbon-Hetero Bonds (Carboxyl and Derivatives)
- Acylchloride
- Acylfluoride
- Acylbromide
- Acyliodide
- Acylhalide
- Carboxylic acid
- Carboxylic ester
- Lactone
- Carboxylic anhydride
- Carboxylic acid derivative
- Carbothioic acid
- Carbothioic S ester
- Carbothioic S lactone
- Carbothioic O ester
- Carbothioic O lactone
- Carbothioic halide
- Carbodithioic acid
- Carbodithioic ester
- Carbodithiolactone
- Amide
- Primary amide
- Secondary amide
- Tertiary amide
- Lactam
- Alkyl imide
- N hetero imide
- Imide acidic
- Thioamide
- Thiolactam
- Oximester
- Amidine
- Hydroxamic acid
- Hydroxamic acid ester
- Imidoacid
- Imidoacid cyclic
- Imidoester
- Imidolactone
- Imidothioacid
- Imidothioacid cyclic
- Imidothioester
- Imidothiolactone
- Amidine
- Imidolactam
- Imidoylhalide
- Imidoylhalide cyclic
- Amidrazone
- Alpha aminoacid
- Alpha hydroxyacid
- Peptide middle
- Peptide C term
- Peptide N term
- Carboxylic orthoester
- Ketene
- Ketenacetal
- Nitrile
- Isonitrile
- Vinylogous carbonyl or carboxyl derivative
- Vinylogous acid
- Vinylogous ester
- Vinylogous amide
- Vinylogous halide
- I.5: Four Carbon-Hetero Bonds (Carbonic Acid and Derivatives)
- Carbonic acid dieester
- Carbonic acid esterhalide
- Carbonic acid monoester
- Carbonic acid derivatives
- Thiocarbonic acid dieester
- Thiocarbonic acid esterhalide
- Thiocarbonic acid monoester
- Urea
- Thiourea
- Isourea
- Isothiourea
- Guanidine
- Carbaminic acid
- Urethan(Carbamate ester)
- Biuret
- Semicarbazide
- Carbazide
- Semicarbazone
- Carbazone
- Thiosemicarbazide
- Thiocarbazide
- Thiosemicarbazone
- Thiocarbazone
- Isocyanate
- Cyanate
- Isothiocyanate
- Thiocyanate
- Carbodiimide
- Orthocarbonic derivatives
- I.6 Aromatics
- Phenol
- 1,2-Diphenol
- Arylchloride
- Arylfluoride
- Arylbromide
- Aryliodide
- Arylthiol
- Iminoarene
- Oxoarene
- Thioarene
- Hetero N basic H
- Hetero N basic no H
- Hetero N nonbasic
- Hetero O
- Hetero S
- Heteroaromatic
Part II: N, S, P, Si, B
- II.1 Nitrogen
- Nitrite
- Thionitrite
- Nitrate
- Nitro
- Nitroso
- Azide
- Acylazide
- Diazo
- Diazonium
- Nitrosamine
- Nitrosamide
- N-Oxide
- Hydrazine
- Hydrazone
- Hydroxylamine
- II.2 Sulfur
- Sulfon
- Sulfoxide
- Sulfonium
- Sulfuric acid
- Sulfuric monoester
- Sulfuric diester
- Sulfuric monoamide
- Sulfuric diamide
- Sulfuric esteramide
- Sulfuric derivative
- Sulfonic acid
- Sulfonamide
- Sulfonic ester
- Sulfonic halide
- Sulfonic derivative
- Sulfinic acid
- Sulfinic amide
- Sulfinic ester
- Sulfinic halide
- Sulfinic derivative
- Sulfenic acid
- Sulfenic amide
- Sulfenic ester
- Sulfenic halide
- Sulfenic derivative
- II.3 Phosphorous
- Phosphine
- Phosphine oxide
- Phosphonium
- Phosphorylen
- Phosphonic acid
- Phosphonic monoester
- Phosphonic diester
- Phosphonic monoamide
- Phosphonic diamide
- Phosphonic esteramide
- Phosphonic acid derivative
- Phosphoric acid
- Phosphoric monoester
- Phosphoric diester
- Phosphoric triester
- Phosphoric monoamide
- Phosphoric diamide
- Phosphoric triamide
- Phosphoric monoestermonoamide
- Phosphoric diestermonoamide
- Phosphoric monoesterdiamide
- Phosphoric acid derivative
- Phosphinic acid
- Phosphinic ester
- Phosphinic amide
- Phosphinic acid derivative
- Phosphonous acid
- Phosphonous monoester
- Phosphonous diester
- Phosphonous monoamide
- Phosphonous diamide
- Phosphonous esteramide
- Phosphonous derivatives
- Phosphinous acid
- Phosphinous ester
- Phosphinous amide
- Phosphinous derivatives
- II.4 Silicon
- Quart silane
- Non-quart silane
- Silylmonohalide
- Het trialkylsilane
- Dihet dialkylsilane
- Trihet alkylsilane
- Silicic acid derivative
- II.5 Boron
- Trialkylborane
- Boric acid derivatives
- Boronic acid derivative
- Borohydride
- Quaternary boron
Part III: Some Special Patterns
- III.1 Chains
- III.2 Rings
- Aromatic
- Heterocyclic
- Epoxide
- NH aziridine
- Spiro
- Annelated rings
- Bridged rings
- III.3 Sugars and Nucleosides/Nucleotides, Steroids
- Sugar pattern 1
- Sugar pattern 2
- Sugar pattern combi
- Sugar pattern 2 reducing
- Sugar pattern 2 alpha
- Sugar pattern 2 beta
- III.4 Everything else...
- Conjugated double bond
- Conjugated tripple bond
- Cis double bond
- Trans double bond
- Mixed anhydrides
- Halogen on hetero
- Halogen multi subst
- Trifluoromethyl
- C ONS bond
- Charged
- Anion
- Kation
- Salt
- 1,3-Tautomerizable
- 1,5-Tautomerizable
- Rotatable bond
- Michael acceptor
- Dicarbodiazene
- CH-acidic
- CH-acidic strong
- Chiral center specified