CAS No.: 6795-23-9 — Aflatoxin M1 (黄曲霉毒素 M1)

1. Primary Information

English name:	Aflatoxin M1
CAS No.:	6795-23-9
Molecular formula:	C₁₇H₁₂O₇
Molecular weight:	328.27 g/mol
SMILES:	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(C=CO5)O
Structural class:
Other identifiers:	4 Hydroxyaflatoxin B1 4-Hydroxyaflatoxin B1 Aflatoxin M Aflatoxin M(1) Aflatoxin M1

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100ug	Purity≥98%	2000	-20℃	in stock	-
Kehua Intelligence	1ml	10µg/ml in ACN	1600	-20℃	in stock	-
Kehua Intelligence	1ml	5μg/ml in acetonitrile	1264	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 40 0 1 0 0 0 0 0999 V2000 -3.2842 -1.4287 -0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 0.1003 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 1.7967 -1.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 1.6730 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 -3.1182 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 1.9747 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 3.2152 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 0.9439 -0.3269 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5049 0.0404 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 -0.0832 -0.4208 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1525 0.3205 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -1.2761 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -0.7193 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 -0.3558 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 1.6612 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -1.3229 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 0.9313 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -2.0484 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -2.3333 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 -0.4392 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 1.1418 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 0.9522 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 2.0447 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -3.6708 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 0.0485 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 2.4780 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3061 -1.9559 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 -1.9457 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -3.3577 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 -0.5645 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -0.6289 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6454 1.4265 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 2.2888 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -4.4229 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 -2.9122 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -4.1674 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 33 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 21 2 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione

4.2 InChI

InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1

4.3 InChIKey

MJBWDEQAUQTVKK-IAGOWNOFSA-N

4.4 Canonical SMILES

COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(C=CO5)O

4.5 Isomeric SMILES

COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O

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)