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

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SM C16:1

	Properties	Image
MNX_ID	MNXM130660
reference	chebi:89104
formula	C₄₀H₈₀N₂O₆P
global charge	1
mol weight	716.062
InChIKey	ZKIVREDSEABFBU-NDBDZNEVSA-O
InChI	InChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17-20,38-39,43H,6-16,21-37H2,1-5H3,(H-,41,44,45,46)/p+1/b19-17+,20-18+/t38-,39+/m0/s1
SMILES	CCCCCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)CCCCCCC/C=C/CCCCCCC

MNX internals

InChI (mnx)	InChI=1/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17-20,38-39,43H,6-16,21-37H2,1-5H3,(H-,41,44,45,46)/b19-17+,20-18+/t38-,39+/m0/s1
SMILES (mnx)	[CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16]/[CH:18]=[CH:20]/[CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][C@H:39]([C@H:38]([CH2:37][O:48][P:49]([O-:45])(=[O:46])[O:47][CH2:36][CH2:35][N+:42]([CH3:3])([CH3:4])[CH3:5])[N:41]=[C:40]([CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:21]/[CH:19]=[CH:17]/[CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:44])[OH: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
CHEBI:89104 chebi:89104 ZKIVREDSEABFBU-NDBDZNEVSA-O	SM C16:1 {[(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid
hmdb:HMDB0029216 ZKIVREDSEABFBU-NDBDZNEVSA-O	SM C16:1 [(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy(2-(trimethylammonio)ethoxy)phosphinic acid {[(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid
hmdb:HMDB29216	secondary/obsolete/fantasy identifier