CAS No.: 16718-23-3 — Isoalliin (异蒜氨酸)

1. Primary Information

English name:	Isoalliin
CAS No.:	16718-23-3
Molecular formula:	C₆H₁₁NO₃S
Molecular weight:	177.22 g/mol
SMILES:	CC=CS(=O)CC(C(=O)O)N
Structural class:
Other identifiers:	alliin alliin, (L-Ala)-(R)-isomer alliin, (L-Ala)-(S)-isomer alliin, (L-Ala)-isomer isoalliin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	2800	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 21 0 1 0 0 0 0 0999 V2000 -0.7692 -0.5616 0.0785 S 0 0 2 0 0 0 0 0 0 0 0 0 2.1887 -1.7025 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -0.9763 1.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 -0.0905 -1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 1.7375 0.6329 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 0.5389 0.5929 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3149 0.9035 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -0.4129 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 0.2969 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 -0.1828 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7180 0.4498 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 0.0885 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1335 1.6272 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 1.3425 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 2.1657 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 1.4860 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 1.1840 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 -1.0764 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3179 -0.2624 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2853 0.7378 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5695 1.3440 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -2.3337 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2R)-2-amino-3-[(E)-prop-1-enyl]sulfinylpropanoic acid

4.2 InChI

InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1

4.3 InChIKey

OKYHUOHBRKWCQJ-FTJYXMLISA-N

4.4 Canonical SMILES

CC=CS(=O)CC(C(=O)O)N

4.5 Isomeric SMILES

C/C=C/S(=O)C[C@@H](C(=O)O)N

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)