CAS No.: 5130-29-0 — 12-Ketolithocholic acid (12-酮基石胆酸)

1. Primary Information

English name:	12-Ketolithocholic acid
CAS No.:	5130-29-0
Molecular formula:	C₂₄H₃₈O₄
Molecular weight:	390.6 g/mol
SMILES:	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C
Structural class:
Other identifiers:	12-ketolithocholic acid 12-ketolithocholic acid, (3beta,5beta)-isomer 3 alpha-hydroxy-12-keto-5 beta-cholanoic acid 3-hydroxy-12-ketocholanoic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25mg	95%	560	-20℃	in stock	-
Kehua Intelligence	100mg	95%	1360	-20℃	in stock	-
Kehua Intelligence	250mg	95%	2240	-20℃	in stock	-
Kehua Intelligence	1g	95%	4000	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 66 69 0 1 0 0 0 0 0999 V2000 0.8706 2.2778 -0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0229 0.9159 -2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7934 -1.1969 0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8552 0.8982 1.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -1.1106 0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0879 -1.0782 -0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9646 0.2558 0.1912 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0547 0.0074 0.1704 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3890 0.3266 0.8621 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2462 -0.9415 0.5141 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2653 -0.2771 -0.7471 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1371 -2.2566 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -2.3344 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 1.4535 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 -2.2618 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 -1.8215 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 1.3322 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 1.6208 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9094 -0.7873 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5929 0.3488 -0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4220 -0.0950 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 0.4069 2.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6168 1.4475 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9361 0.3525 -0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7023 -0.0713 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 1.8710 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0602 0.5699 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6033 0.1473 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -1.2694 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -0.8526 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 0.3308 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0696 -1.0204 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 0.0764 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 -3.2189 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2966 -2.1786 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -3.0794 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -2.8073 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 1.5559 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 2.3879 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 -3.0909 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 -2.4763 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 -2.2300 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -2.1607 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7034 1.9239 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9178 2.4612 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1566 -0.6158 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4235 -1.7129 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -0.0176 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -1.0118 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 0.7495 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 -0.0885 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 -0.4395 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 1.3237 2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 0.4102 2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0595 1.1890 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0584 2.4006 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9296 -0.0486 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8197 -1.1606 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 0.2102 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 2.1907 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 2.3349 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 2.3094 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2526 0.1971 -2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 0.2535 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0337 1.6613 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1473 -1.4781 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 24 1 0 0 0 0 2 63 1 0 0 0 0 3 28 1 0 0 0 0 3 66 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

4.2 InChI

InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1

4.3 InChIKey

CVNYHSDFZXHMMJ-VPUMZWJWSA-N

4.4 Canonical SMILES

CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C

4.5 Isomeric SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

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)

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)