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

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ibha#20

	Properties	Image
MNX_ID	MNXM156676
reference	chebi:79355
formula	C₂₇H₃₉NO₈
global charge	0
mol weight	505.608
InChIKey	GSHRJJXEZKTUHX-WGCTWHLSSA-N
InChI	InChI=1S/C27H39NO8/c1-17(10-6-4-3-5-7-11-19(29)14-25(31)32)34-27-23(30)15-24(18(2)35-27)36-26(33)21-16-28-22-13-9-8-12-20(21)22/h8-9,12-13,16-19,23-24,27-30H,3-7,10-11,14-15H2,1-2H3,(H,31,32)/t17-,18+,19-,23-,24-,27-/m1/s1
SMILES	C[C@H](CCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)C2=CNC3=C2C=CC=C3)C[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C27H39NO8/c1-17(10-6-4-3-5-7-11-19(29)14-25(31)32)34-27-23(30)15-24(18(2)35-27)36-26(33)21-16-28-22-13-9-8-12-20(21)22/h8-9,12-13,16-19,23-24,27-30H,3-7,10-11,14-15H2,1-2H3,(H,31,32)/t17-,18+,19-,23-,24-,27-/m1/s1
SMILES (mnx)	[CH3:1][C@H:17]([CH2:10][CH2:6][CH2:4][CH2:3][CH2:5][CH2:7][CH2:11][C@H:19]([CH2:14][C:25](=[O:31])[OH:32])[OH:29])[O:34][C@H:27]1[C@H:23]([OH:30])[CH2:15][C@@H:24]([O:36][C:26]([C:21]2=[CH:16][NH:28][C:22]3=[CH:13][CH:9]=[CH:8][CH:12]=[C:20]23)=[O:33])[C@H:18]([CH3:2])[O:35]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:79355 chebi:79355 GSHRJJXEZKTUHX-WGCTWHLSSA-N	ibha#20 (3R,11R)-11-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxydodecanoic acid (3R,11R)-11-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxylauric acid 3R-hydroxy-11R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-dodecanoic acid 3R-hydroxy-11R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-lauric acid