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

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(5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(4-pentylphenyl)octanamide

	Properties	Image
MNX_ID	MNXM1128520
reference	chebi:166906
formula	C₃₃H₅₆N₂O₁₀
global charge	0
mol weight	640.815
InChIKey	QRKKVWUBZQVXAZ-CQFDOILESA-N
InChI	InChI=1S/C33H56N2O10/c1-3-5-7-8-10-14-28(39)35-24(21-44-33-32(43)31(42)30(41)26(20-36)45-33)29(40)25(37)13-11-15-27(38)34-23-18-16-22(17-19-23)12-9-6-4-2/h16-19,24-26,29-33,36-37,40-43H,3-15,20-21H2,1-2H3,(H,34,38)(H,35,39)/t24-,25+,26+,29-,30-,31-,32+,33-/m0/s1
SMILES	CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NC1=CC=C(CCCCC)C=C1

MNX internals

InChI (mnx)	InChI=1/C33H56N2O10/c1-3-5-7-8-10-14-28(39)35-24(21-44-33-32(43)31(42)30(41)26(20-36)45-33)29(40)25(37)13-11-15-27(38)34-23-18-16-22(17-19-23)12-9-6-4-2/h16-19,24-26,29-33,36-37,40-43H,3-15,20-21H2,1-2H3,(H,34,38)(H,35,39)/t24-,25+,26+,29-,30-,31-,32+,33-/m0/s1
SMILES (mnx)	[CH3:1][CH2:3][CH2:5][CH2:7][CH2:8][CH2:10][CH2:14][C:28](=[N:35][C@@H:24]([CH2:21][O:44][C@@H:33]1[C@H:32]([OH:43])[C@@H:31]([OH:42])[C@@H:30]([OH:41])[C@@H:26]([CH2:20][OH:36])[O:45]1)[C@@H:29]([C@@H:25]([CH2:13][CH2:11][CH2:15][C:27]([NH:34][C:23]1=[CH:19][CH:17]=[C:22]([CH2:12][CH2:9][CH2:6][CH2:4][CH3:2])[CH:16]=[CH:18]1)=[O:38])[OH:37])[OH:40])[OH:39]

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:166906 chebi:166906 QRKKVWUBZQVXAZ-CQFDOILESA-N	(5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(4-pentylphenyl)octanamide (5R,6S,7S)-8-(alpha-D-galactopyranosyloxy)-7-octanamido-5,6-dihydroxy-N-(4-pentylphenyl)octanamide N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(4-pentylanilino)-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octan-2-yl]octanamide N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(4-pentylanilino)-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]octanamide N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(4-pentylphenyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]octanamide alpha-GSA[8,P5p]