MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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N-(13Z-docosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine

	Properties	Image
MNX_ID	MNXM159456
reference	slm:000398602
formula	C₄₀H₇₉N₂O₆P
global charge	0
mol weight	715.054
InChIKey	PITAMRNEPZRRCO-UTUCCEAMSA-N
InChI	InChI=1S/C40H79N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h16-17,31,33,38-39,43H,3-15,18-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b17-16-,33-31+/t38-,39+/m0/s1
SMILES	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[NH3+])[C@H](O)/C=C/CCCCCCCCCCC

MNX internals

InChI (mnx)	InChI=1/C40H79N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h16-17,31,33,38-39,43H,3-15,18-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b17-16-,33-31+/t38-,39+/m0/s1
SMILES (mnx)	[CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15]/[CH:16]=[CH:17]\[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][C:40](=[N:42][C@@H:38]([CH2:37][O:48][P:49]([OH:45])(=[O:46])[O:47][CH2:36][CH2:35][NH2:41])[C@@H:39](/[CH:33]=[CH:31]/[CH2:29][CH2:27][CH2:25][CH2:23][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])[OH:43])[OH:44]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
SLM:000398602 slm:000398602 PITAMRNEPZRRCO-UTUCCEAMSA-N	N-(13Z-docosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine Ceramide phosphoethanolamine (d16:1(4E)/22:1(13Z)) PE-Cer(d16:1(4E)/22:1(13Z))
lipidmaps:LMSP03020027 lipidmapsM:LMSP03020027 PITAMRNEPZRRCO-UTUCCEAMSA-N	CerPE(d16:1(4E)/22:1(13Z)) CerPE 38:2 N-(13Z-docosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine O2 PE-Cer(d16:1/22:1(13Z))