N-(2-hydroxydocosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine

Properties Image MNX_ID MNXM106867 reference chebi:71113 formula C45H87NO9 global charge 0 mol weight 786.189 InChIKey QRAGKMONVFMYPV-KWQRXEQPSA-N InChI InChI=1S/C45H87NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-39(49)44(53)46-37(35-54-45-43(52)42(51)41(50)40(34-47)55-45)38(48)32-29-26-23-21-18-19-22-25-28-31-36(2)3/h29,32,36-43,45,47-52H,4-28,30-31,33-35H2,1-3H3,(H,46,53)/b32-29+/t37-,38+,39?,40+,41+,42-,43+,45+/m0/s1 SMILES CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C MNX internals InChI (mnx) InChI=1/C45H87NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-39(49)44(53)46-37(35-54-45-43(52)42(51)41(50)40(34-47)55-45)38(48)32-29-26-23-21-18-19-22-25-28-31-36(2)3/h29,32,36-43,45,47-52H,4-28,30-31,33-35H2,1-3H3,(H,46,53)/b32-29+/t37-,38+,39?,40+,41+,42-,43+,45+/m0/s1 SMILES (mnx) [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:20][CH2:24][CH2:27][CH2:30][CH2:33][CH:39]([C:44](=[N:46][C@@H:37]([CH2:35][O:54][C@H:45]1[C@H:43]([OH:52])[C@@H:42]([OH:51])[C@H:41]([OH:50])[C@@H:40]([CH2:34][OH:47])[O:55]1)[C@@H:38](/[CH:32]=[CH:29]/[CH2:26][CH2:23][CH2:21][CH2:18][CH2:19][CH2:22][CH2:25][CH2:28][CH2:31][CH:36]([CH3:2])[CH3:3])[OH:48])[OH:53])[OH:49]

Parent-child relations graph

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