CAS No.: 434-13-9 — Lithocholic acid (石胆酸（LCA）)

1. Primary Information

English name:	Lithocholic acid
CAS No.:	434-13-9
Molecular formula:	C₂₄H₄₀O₃
Molecular weight:	376.6 g/mol
SMILES:	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Structural class:
Other identifiers:	Acid, Isolithocholic Acid, Lithocholic Isolithocholic Acid Lithocholate Lithocholic Acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	108	Buy now	2-8℃	in stock	-
Kehua Intelligence	5g	BR，97%	128	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	BR，97%	440	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 67 70 0 1 0 0 0 0 0999 V2000 -5.8540 1.1280 -2.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 1.1496 0.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3737 -0.9134 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 0.0021 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0192 -1.0319 -0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3002 -1.1136 0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9886 0.2895 0.3332 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3784 0.2822 1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1972 -0.2172 -0.7764 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3421 1.3842 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 -0.8477 0.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0240 1.4161 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -2.2892 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -2.1998 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -1.7549 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 -2.2177 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 1.6398 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 -0.2769 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 0.3982 -0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7917 -0.5142 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 0.0394 2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 1.9543 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 0.8410 -1.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6174 0.0528 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 1.9111 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 0.6921 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 0.1960 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -0.7177 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.3919 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 0.5032 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 0.1901 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 1.6583 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 2.1806 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1758 -0.9428 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 1.3651 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 2.3949 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 -2.9543 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 -2.8610 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 -3.1852 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 -2.0560 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0141 -2.2057 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 -2.0304 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2218 -2.9641 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 -2.5633 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 2.4675 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 1.6211 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 0.5114 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 -0.3284 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 -1.2228 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -0.0228 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 -0.5312 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 -1.2916 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 0.8747 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 -0.0568 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -0.8702 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 2.8998 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 2.1167 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 0.8053 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 -1.0336 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 0.3858 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 2.3732 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 2.1458 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 2.4281 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4286 0.4068 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6836 0.4036 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 1.7834 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6920 0.8360 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 64 1 0 0 0 0 2 27 1 0 0 0 0 2 67 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 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 15 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

4.2 InChI

InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

4.3 InChIKey

SMEROWZSTRWXGI-HVATVPOCSA-N

4.4 Canonical SMILES

CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

4.5 Isomeric SMILES

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

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.37605 -4.86723 0 0
M  V30 2 C 4.21861 -4.38046 0 0
M  V30 3 C 5.06144 -4.86675 0 0
M  V30 4 C 5.06172 -5.83981 0 0
M  V30 5 C 5.90456 -6.3261 0 0
M  V30 6 O 5.90483 -7.29916 0 0
M  V30 7 O 6.74711 -5.83933 0 0
M  V30 8 C 4.21833 -3.40739 0 0
M  V30 9 C 5.0606 -2.92013 0 0
M  V30 10 C 5.06032 -1.94666 0 0
M  V30 11 C 3.37432 -1.94714 0 0
M  V30 12 C 3.3746 -2.92061 0 0
M  V30 13 C 2.53115 -3.40788 0 0
M  V30 14 C 1.68742 -2.92109 0 0
M  V30 15 C 1.68715 -1.94763 0 0
M  V30 16 C 2.5306 -1.46036 0 0
M  V30 17 C 2.53032 -0.486304 0 0
M  V30 18 C 1.68659 0.00048164 0 0
M  V30 19 C 0.843138 -0.486786 0 0
M  V30 20 C 0.843417 -1.46084 0 0
M  V30 21 C 0.000556322 -1.94811 0 0
M  V30 22 C -0.842582 -1.46132 0 0
M  V30 23 C -0.84286 -0.487268 0 0
M  V30 24 C -0 -0 0 0
M  V30 25 O -1.7091 0.0123613 0 0
M  V30 26 C 0.843702 -2.46084 0 0
M  V30 27 C 3.37489 -3.92061 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 8
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 7
M  V30 8 1 8 12
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 16
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 12 27
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 15 20
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 18 19
M  V30 23 1 19 24
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 20 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 23 24
M  V30 30 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END

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)