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

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oscr#27

	Properties	Image
MNX_ID	MNXM159076
reference	chebi:79149
formula	C₂₂H₄₀O₆
global charge	0
mol weight	400.556
InChIKey	BEKLYIAFACFFDO-UPBMBJRSSA-N
InChI	InChI=1S/C22H40O6/c1-18-19(23)17-20(24)22(28-18)27-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(25)26/h13,15,18-20,22-24H,2-12,14,16-17H2,1H3,(H,25,26)/b15-13+/t18-,19+,20+,22+/m0/s1
SMILES	C[C@@H]1O[C@@H](OCCCCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C22H40O6/c1-18-19(23)17-20(24)22(28-18)27-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(25)26/h13,15,18-20,22-24H,2-12,14,16-17H2,1H3,(H,25,26)/b15-13+/t18-,19+,20+,22+/m0/s1
SMILES (mnx)	[CH3:1][C@H:18]1[C@H:19]([OH:23])[CH2:17][C@@H:20]([OH:24])[C@H:22]([O:27][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH2:2][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11]/[CH:13]=[CH:15]/[C:21](=[O:25])[OH:26])[O:28]1

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:79149 chebi:79149 BEKLYIAFACFFDO-UPBMBJRSSA-N	oscr#27 (2E)-16-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hexadec-2-enoic acid 16-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-hexadecenoic acid
CHEBI:140016 chebi:140016 BEKLYIAFACFFDO-UPBMBJRSSA-M	oscr#27(1-) (2E)-16-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hexadec-2-enoate
lipidmaps:LMFA13040073 lipidmapsM:LMFA13040073 BEKLYIAFACFFDO-UPBMBJRSSA-N	oscr#27 16-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-hexadecenoic acid 16-(3,6-dideoxy-alpha-L-arabino-hexopyranosyloxy)-2E-hexadecenoic acid