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

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oscr#26

	Properties	Image
MNX_ID	MNXM159075
reference	chebi:79148
formula	C₂₁H₄₀O₆
global charge	0
mol weight	388.545
InChIKey	PWLVZSHZFIGCNL-QEUVDIPISA-N
InChI	InChI=1S/C21H40O6/c1-17-18(22)16-19(23)21(27-17)26-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20(24)25/h17-19,21-23H,2-16H2,1H3,(H,24,25)/t17-,18+,19+,21+/m0/s1
SMILES	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C21H40O6/c1-17-18(22)16-19(23)21(27-17)26-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20(24)25/h17-19,21-23H,2-16H2,1H3,(H,24,25)/t17-,18+,19+,21+/m0/s1
SMILES (mnx)	[CH3:1][C@H:17]1[C@H:18]([OH:22])[CH2:16][C@@H:19]([OH:23])[C@H:21]([O:26][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH2:3][CH2:2][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][C:20](=[O:24])[OH:25])[O:27]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:79148 chebi:79148 PWLVZSHZFIGCNL-QEUVDIPISA-N	oscr#26 15-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-pentadecanoic acid 15-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]pentadecanoic acid
CHEBI:140013 chebi:140013 PWLVZSHZFIGCNL-QEUVDIPISA-M	oscr#26(1-) 15-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]pentadecanoate
lipidmaps:LMFA13040075 lipidmapsM:LMFA13040075 PWLVZSHZFIGCNL-QEUVDIPISA-N	oscr#26 15-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-pentadecanoic acid 15-(3,6-dideoxy-alpha-L-arabino-hexopyranosyloxy)-pentadecanoic acid