Araloside S1

Properties Image MNX_ID MNXM119291 reference hmdb:HMDB0035497 formula C61H100O23 global charge 0 mol weight 1201.448 InChIKey FCQPCHWHTSQJMC-UHFFFAOYSA-N InChI InChI=1S/C61H100O23/c1-9-10-11-12-13-14-25-76-50(74)48-45(72)47(81-54-49(42(69)40(67)34(28-63)79-54)83-51-43(70)38(65)32(64)29-77-51)46(73)53(82-48)80-37-18-19-58(6)35(57(37,4)5)17-20-60(8)36(58)16-15-30-31-26-56(2,3)21-23-61(31,24-22-59(30,60)7)55(75)84-52-44(71)41(68)39(66)33(27-62)78-52/h15,31-49,51-54,62-73H,9-14,16-29H2,1-8H3 SMILES CCCCCCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C1O MNX internals InChI (mnx) InChI=1/C61H100O23/c1-9-10-11-12-13-14-25-76-50(74)48-45(72)47(81-54-49(42(69)40(67)34(28-63)79-54)83-51-43(70)38(65)32(64)29-77-51)46(73)53(82-48)80-37-18-19-58(6)35(57(37,4)5)17-20-60(8)36(58)16-15-30-31-26-56(2,3)21-23-61(31,24-22-59(30,60)7)55(75)84-52-44(71)41(68)39(66)33(27-62)78-52/h15,31-49,51-54,62-73H,9-14,16-29H2,1-8H3/t31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,51?,52?,53?,54?,58?,59?,60?,61? SMILES (mnx) [CH3:1][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:25][O:76][C:50]([CH:48]1[CH:45]([OH:72])[CH:47]([O:81][CH:54]2[CH:49]([O:83][CH:51]3[CH:43]([OH:70])[CH:38]([OH:65])[CH:32]([OH:64])[CH2:29][O:77]3)[CH:42]([OH:69])[CH:40]([OH:67])[CH:34]([CH2:28][OH:63])[O:79]2)[CH:46]([OH:73])[CH:53]([O:80][CH:37]2[CH2:18][CH2:19][C:58]3([CH3:6])[CH:35]([CH2:17][CH2:20][C:60]4([CH3:8])[CH:36]3[CH2:16][CH:15]=[C:30]3[CH:31]5[CH2:26][C:56]([CH3:2])([CH3:3])[CH2:21][CH2:23][C:61]5([C:55](=[O:75])[O:84][CH:52]5[CH:44]([OH:71])[CH:41]([OH:68])[CH:39]([OH:66])[CH:33]([CH2:27][OH:62])[O:78]5)[CH2:24][CH2:22][C:59]34[CH3:7])[C:57]2([CH3:4])[CH3:5])[O:82]1)=[O:74]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0