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

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1-(8Z,11Z,14Z-eicosatrienoyl)-2-dodecanoyl-sn-glycero-3-phosphocholine

	Properties	Image
MNX_ID	MNXM70134
reference	slm:000011694
formula	C₄₀H₇₄NO₈P
global charge	0
mol weight	728.005
InChIKey	IVCMKVDNISHOEW-XDBAXXFZSA-N
InChI	InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-24-15-13-11-9-7-2/h14,16,18-19,21-22,38H,6-13,15,17,20,23-37H2,1-5H3/b16-14-,19-18-,22-21-/t38-/m1/s1
SMILES	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

MNX internals

InChI (mnx)	InChI=1/C40H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-24-15-13-11-9-7-2/h14,16,18-19,21-22,38H,6-13,15,17,20,23-37H2,1-5H3/b16-14-,19-18-,22-21-/t38-/m1/s1
SMILES (mnx)	[CH3:1][CH2:6][CH2:8][CH2:10][CH2:12]/[CH:14]=[CH:16]\[CH2:17]/[CH:18]=[CH:19]\[CH2:20]/[CH:21]=[CH:22]\[CH2:23][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][C:39](=[O:42])[O:46][CH2:36][C@H:38]([CH2:37][O:48][P:50](=[O:44])([O-:45])[O:47][CH2:35][CH2:34][N+:41]([CH3:3])([CH3:4])[CH3:5])[O:49][C:40]([CH2:33][CH2:31][CH2:29][CH2:27][CH2:24][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])=[O:43]

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:000011694 slm:000011694 IVCMKVDNISHOEW-XDBAXXFZSA-N	1-(8Z,11Z,14Z-eicosatrienoyl)-2-dodecanoyl-sn-glycero-3-phosphocholine PC(20:3(8Z,11Z,14Z)/12:0) Phosphatidylcholine (20:3(8Z,11Z,14Z)/12:0)
lipidmaps:LMGP01011866 lipidmapsM:LMGP01011866 IVCMKVDNISHOEW-XDBAXXFZSA-N	PC(20:3(8Z,11Z,14Z)/12:0) 1-(8Z,11Z,14Z-eicosatrienoyl)-2-dodecanoyl-glycero-3-phosphocholine PC 32:3 PC(12:0_20:3) PC(32:3)