PS(18:3(9Z,12Z,15Z)/PGE2)

Properties Image MNX_ID MNXM1535144 reference hmdb:HMDB0281862 formula C44H72NO13P global charge 0 mol weight 854.028 InChIKey GACPELWXOSYJIE-SAMQXHKTSA-N InChI InChI=1S/C44H72NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(49)55-32-36(33-56-59(53,54)57-34-39(45)44(51)52)58-43(50)28-24-20-19-22-26-37-38(41(48)31-40(37)47)30-29-35(46)25-21-6-4-2/h5,7,9-10,12-13,19,22,29-30,35-39,41,46,48H,3-4,6,8,11,14-18,20-21,23-28,31-34,45H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,10-9-,13-12-,22-19-,30-29+/t35-,36+,37+,38+,39-,41+/m0/s1 SMILES CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC MNX internals InChI (mnx) InChI=1/C44H72NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(49)55-32-36(33-56-59(53,54)57-34-39(45)44(51)52)58-43(50)28-24-20-19-22-26-37-38(41(48)31-40(37)47)30-29-35(46)25-21-6-4-2/h5,7,9-10,12-13,19,22,29-30,35-39,41,46,48H,3-4,6,8,11,14-18,20-21,23-28,31-34,45H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,10-9-,13-12-,22-19-,30-29+/t35-,36+,37+,38+,39-,41+/m0/s1 SMILES (mnx) [CH3:1][CH2:3]/[CH:5]=[CH:7]\[CH2:8]/[CH:9]=[CH:10]\[CH2:11]/[CH:12]=[CH:13]\[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:23][CH2:27][C:42](=[O:49])[O:55][CH2:32][C@H:36]([CH2:33][O:56][P:59]([OH:53])(=[O:54])[O:57][CH2:34][C@@H:39]([C:44](=[O:51])[OH:52])[NH2:45])[O:58][C:43]([CH2:28][CH2:24][CH2:20]/[CH:19]=[CH:22]\[CH2:26][C@@H:37]1[C@@H:38](/[CH:30]=[CH:29]/[C@H:35]([CH2:25][CH2:21][CH2:6][CH2:4][CH3:2])[OH:46])[C@H:41]([OH:48])[CH2:31][C:40]1=[O:47])=[O:50]

Parent-child relations graph

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