CAS No.: 81-24-3 — Taurocholic acid (牛磺胆酸)

1. Primary Information

English name:	Taurocholic acid
CAS No.:	81-24-3
Molecular formula:	C₂₆H₄₅NO₇S
Molecular weight:	515.7 g/mol
SMILES:	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Structural class:
Other identifiers:	Cholyltaurine Sodium Taurocholate Taurine Cholate Taurocholate Taurocholate Sodium

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥95%	480	-20℃	in stock	-
Kehua Intelligence	200mg	HPLC≥95%	705	-20℃	in stock	-
Kehua Intelligence	500mg	HPLC≥95%	1680	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 80 83 0 1 0 0 0 0 0999 V2000 -6.6381 2.6058 -0.0939 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -0.9040 -2.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 2.2590 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 3.1997 -2.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 -1.9982 0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3042 3.4949 1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0700 3.1419 -1.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2333 2.3988 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 -0.2685 -0.9712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 -1.6430 0.2650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1620 -0.2810 0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6583 -0.1683 1.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4856 -0.3600 -0.0936 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0375 -0.2580 0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7527 -1.4308 0.1469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5446 -1.8155 -1.0629 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0662 -1.6458 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 1.1123 0.8601 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1505 -0.1064 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 1.1569 1.9305 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1359 -0.7594 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 1.3444 2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8794 -0.3682 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -2.8553 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -2.6677 -0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2479 2.3089 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -1.4123 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 0.8185 -2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 2.1173 -1.3673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0724 -2.4914 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 -3.0242 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -1.3852 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -1.2767 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2635 0.0563 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5137 1.1053 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 0.5081 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -0.9666 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 0.4724 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 -0.6785 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -2.8193 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -1.6334 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -2.5297 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4048 1.0878 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 0.9488 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 -0.6081 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 1.1678 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -1.4776 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 -0.0051 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 2.3529 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 0.6497 2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 -0.4427 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -1.2946 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -3.8010 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -2.8970 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 -2.8517 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -3.5292 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 2.4950 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 3.2281 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 -1.4679 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 -2.3854 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 -1.2877 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 0.6854 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 0.8711 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 2.1137 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -1.0916 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 -2.3262 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 -3.4403 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 3.0679 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -3.7324 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 -3.5240 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 -2.1490 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 4.0200 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -0.4089 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 -1.5791 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 0.2783 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5969 0.4123 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8227 -0.8552 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5806 1.3470 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1992 0.7470 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0332 3.2468 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 35 1 0 0 0 0 2 16 1 0 0 0 0 2 65 1 0 0 0 0 3 20 1 0 0 0 0 3 68 1 0 0 0 0 4 29 1 0 0 0 0 4 72 1 0 0 0 0 5 33 2 0 0 0 0 6 80 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 75 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

4.2 InChI

InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

4.3 InChIKey

WBWWGRHZICKQGZ-HZAMXZRMSA-N

4.4 Canonical SMILES

CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

4.5 Isomeric SMILES

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