HYOCHOLIC ACID(547-75-1) IR2
Product NameHYOCHOLIC ACID
CAS547-75-1
Molecular FormulaC24H40O5
Molecular Weight408.57
InChIInChI=1/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/s3
InChIKey DKPMWHFRUGMUKF-UFYSKNBTNA-N
Smiles[C@]12([H])CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])[C@H](O)[C@H](O)[C@]1([H])C[C@H](O)CC[C@]21C)[C@H](C)CCC(=O)O |&1:0,4,6,9,11,13,15,17,20,24,26,r|
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MassMS-NW-6971 3alpha,6alpha,7alpha-trihydroxy-5beta-cholan-24-oic acid C24H40O5 (Mass of molecular ion: 408)
Source Temperature: 260 °C Sample Temperature: 200 °C Direct, 75 eV
17.0 1.0 18.0 2.5 27.0 6.2 28.0 1.9 29.0 15.2 30.0 1.1 31.0 4.6 39.0 8.3 40.0 1.8 41.0 42.5 42.0 3.5 43.0 19.2 44.0 1.9 45.0 4.8 47.0 1.0 51.0 1.7 53.0 13.3 54.0 3.1 55.0 67.0 56.0 4.6 57.0 13.4 58.0 1.6 59.0 7.4 60.0 9.2 61.0 1.0 65.0 6.4 66.0 3.1 67.0 34.4 68.0 9.7 69.0 20.4 70.0 6.7 71.0 6.3 72.0 1.3 73.0 3.9 74.0 1.4 77.0 16.9 78.0 3.6 79.0 37.0 80.0 7.8 81.0 51.3 82.0 8.2 83.0 18.6 84.0 2.4 85.0 7.6 86.0 1.4 87.0 1.3 91.0 30.6 92.0 7.3 93.0 42.5 94.0 18.2 95.0 65.8 96.0 10.8 97.0 8.9 98.0 2.8 99.0 4.2 100.0 1.2 101.0 8.3 102.0 1.0 103.0 2.7 104.0 2.1 105.0 30.3 106.0 10.9 107.0 32.7 108.0 19.9 109.0 22.3 110.0 4.3 111.0 5.3 112.0 2.2 113.0 2.5 115.0 4.9 116.0 2.3 117.0 8.7 118.0 4.9 119.0 20.5 120.0 12.1 121.0 25.8 122.0 9.3 123.0 12.9 124.0 4.7 125.0 13.6 126.0 3.3 127.0 4.0 128.0 4.8 129.0 6.5 130.0 3.6 131.0 13.8 132.0 7.1 133.0 20.1 134.0 7.8 135.0 17.5 136.0 7.5 137.0 10.9 138.0 12.8 139.0 4.4 140.0 3.7 141.0 9.6 142.0 4.9 143.0 10.1 144.0 5.2 145.0 17.9 146.0 8.9 147.0 18.3 148.0 12.7 149.0 12.6 150.0 9.4 151.0 6.9 152.0 2.4 153.0 3.2 154.0 2.0 155.0 6.0 156.0 8.4 157.0 12.0 158.0 7.4 159.0 16.4 160.0 8.7 161.0 14.1 162.0 8.4 163.0 7.6 164.0 3.4 165.0 3.8 166.0 1.7 167.0 2.9 168.0 6.0 169.0 8.1 170.0 3.6 171.0 12.1 172.0 8.5 173.0 12.3 174.0 8.2 175.0 12.1 176.0 5.0 177.0 7.6 178.0 3.2 179.0 3.3 180.0 5.1 181.0 5.1 182.0 1.8 183.0 5.8 184.0 3.4 185.0 10.0 186.0 4.4 187.0 8.6 188.0 4.3 189.0 7.0 190.0 4.1 191.0 3.2 192.0 1.8 193.0 3.3 194.0 4.5 195.0 5.3 196.0 2.4 197.0 9.4 198.0 10.6 199.0 13.1 200.0 4.8 201.0 11.3 202.0 5.6 203.0 5.8 204.0 1.9 205.0 2.5 206.0 1.3 207.0 2.6 208.0 1.8 209.0 3.3 210.0 1.9 211.0 26.9 212.0 8.3 213.0 12.9 214.0 5.1 215.0 11.3 216.0 5.0 217.0 10.3 218.0 4.0 219.0 3.0 220.0 1.3 221.0 1.7 222.0 1.0 223.0 2.2 224.0 1.2 225.0 3.9 226.0 9.6 227.0 6.9 228.0 2.6 229.0 23.6 230.0 8.4 231.0 9.7 232.0 3.8 233.0 3.1 234.0 3.8 235.0 7.6 236.0 4.5 237.0 3.3 238.0 1.5 239.0 5.4 240.0 1.8 241.0 2.5 242.0 1.5 243.0 6.0 244.0 16.7 245.0 8.0 246.0 2.6 247.0 7.7 248.0 5.7 249.0 5.6 250.0 2.6 251.0 2.6 252.0 1.9 253.0 12.3 254.0 3.5 255.0 2.6 256.0 1.8 257.0 3.1 258.0 2.6 259.0 2.4 260.0 3.5 261.0 3.8 262.0 7.9 263.0 3.1 264.0 1.7 265.0 3.2 266.0 3.6 267.0 1.6 269.0 2.4 270.0 1.9 271.0 18.4 272.0 5.2 273.0 1.6 274.0 3.6 275.0 2.1 276.0 5.1 277.0 3.0 278.0 7.2 279.0 3.1 280.0 23.8 281.0 7.7 282.0 1.9 283.0 1.4 284.0 1.0 285.0 1.4 286.0 1.1 287.0 1.6 288.0 4.7 289.0 6.3 290.0 4.0 291.0 1.5 293.0 1.5 294.0 1.7 295.0 1.9 296.0 1.4 297.0 1.8 298.0 2.2 299.0 6.8 300.0 7.9 301.0 5.1 302.0 2.8 303.0 1.8 308.0 1.2 311.0 2.0 312.0 1.9 313.0 7.2 314.0 3.5 315.0 2.6 316.0 1.5 317.0 3.9 318.0 3.1 319.0 1.2 321.0 2.4 322.0 1.1 325.0 1.0 326.0 2.9 327.0 1.3 328.0 1.4 329.0 2.6 330.0 1.8 331.0 3.0 332.0 1.2 336.0 2.0 337.0 1.7 338.0 1.3 339.0 18.7 340.0 6.1 341.0 5.1 342.0 2.6 343.0 4.1 344.0 4.2 345.0 1.2 353.0 1.2 354.0 27.9 355.0 8.5 356.0 3.2 357.0 15.7 358.0 4.1 359.0 2.9 371.0 1.4 372.0 100.0 373.0 23.7 374.0 4.3 375.0 1.6 390.0 16.9 391.0 4.5 408.0 12.5 409.0 3.6
KBr disc
nujol mull
