Search MNXref
 Feedback

Phosphatidylethanolamine (dihexadec-9enoyl, n-C16:1)

MNXM71458 is deprecated and here replaced by MNXM739592
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM739592 Image of MNXM739592
referencebiggM:pe161
formulaC37H70NO8P
global charge0
mol weight687.94
InChIKeyPGPMCWZMPPZJML-UHFFFAOYSA-N
InChIInChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35H,3-12,17-34,38H2,1-2H3,(H,41,42)
SMILESCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCC
MNX internals
InChI (mnx)InChI=1/C37H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35H,3-12,17-34,38H2,1-2H3,(H,41,42)/b15-13?,16-14?/t35? Image of MNXM739592
SMILES (mnx)[CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH:13]=[CH:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][C:36](=[O:39])[O:43][CH2:33][CH:35]([CH2:34][O:45][P:47]([OH:41])(=[O:42])[O:44][CH2:32][CH2:31][NH2:38])[O:46][C:37]([CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH:16]=[CH:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])=[O:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)37
in models (compartimentalized) 27
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:pe161
biggM:pe161
PGPMCWZMPPZJML-UHFFFAOYSA-N 		Phosphatidylethanolamine (dihexadec-9enoyl, n-C16:1)

biggM:M_pe161 		secondary/obsolete/fantasy identifier