Identification Common Name Soyasapogenol B-1 Class Small Molecule Description A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 22beta and 24-positions. Contaminant Sources Contaminant Type Not Available Chemical Structure Synonyms Value Source 24-Hydroxysophoradiol ChEBI Soyasapogenol-b ChEBI (3beta,4beta,22beta)-Olean-12-ene-3,22,23-triol HMDB (3Β,4β,22β)-olean-12-ene-3,22,23-triol HMDB 3beta,22beta,24-Trihydroxyolean-12-ene HMDB 3Β,22β,24-trihydroxyolean-12-ene HMDB Olean-12-en-3beta,22beta,24-triol HMDB Olean-12-en-3β,22β,24-triol HMDB Olean-12-ene-3beta,22beta,24-triol HMDB Olean-12-ene-3β,22β,24-triol HMDB Soyasapogenin b HMDB Soyasapogenol I HMDB Soyasapogenol B HMDB
Chemical Formula C30 H50 O3 Average Molecular Mass 458.727 g/mol Monoisotopic Mass 458.376 g/mol CAS Registry Number Not Available IUPAC Name (3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-diol Traditional Name soyasapogenol B SMILES [H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)C[C@@]([H])(O)[C@]4(C)CC[C@@]32C)[C@@]1(C)CO InChI Identifier InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1 InChI Key YOQAQNKGFOLRGT-UXXABWCISA-N Spectra Spectra Spectrum Type Description Splash Key View Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-006x-0000900000-2fc48e21e55611b63ab6 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-00dl-0021900000-52addc93ebec64414d6a Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0v4l-1497400000-c27de81ed79f40b73292 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a4i-0000900000-01030582404004ad5282 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a4r-0000900000-a318ff663fac4b5bb7a4 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-08i0-0001900000-9b953b18916be4d05d57 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a4i-0000900000-2e8eabc98b7e3f409adf Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a4i-0000900000-f4d5ff942354965a0479 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-0000900000-85f3e3f9f2c6c002e35c Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0abc-0000900000-83b5238e3b1963b51472 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-00dl-0322900000-7cdf6e41b37aaae050e8 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-00kf-2973000000-6f93c5f08d55f48fabac Spectrum
