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

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glycochenodeoxycholate 7-sulfate

	Properties	Image
MNX_ID	MNXM4600
reference	chebi:58877
formula	C₂₆H₄₁NO₈S
global charge	-2
mol weight	527.68
InChIKey	GLYPHOJMMLQNJQ-GYPHWSFCSA-L
InChI	InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
SMILES	C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](OS(=O)(=O)[O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
SMILES (mnx)	[CH3:1][C@H:15]([CH2:4][CH2:7][C:22](=[N:27][CH2:14][C:23](=[O:30])[OH:31])[OH:29])[C@H:18]1[CH2:5][CH2:6][C@H:19]2[C@H:24]3[C@H:20]([CH2:9][CH2:11][C@:26]12[CH3:3])[C@@:25]1([CH3:2])[CH2:10][CH2:8][C@@H:17]([OH:28])[CH2:12][C@H:16]1[CH2:13][C@H:21]3[O:35][S:36]([OH:32])(=[O:33])=[O:34]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58877 chebi:58877 GLYPHOJMMLQNJQ-GYPHWSFCSA-L	glycochenodeoxycholate 7-sulfate N-[3alpha-hydroxy-24-oxo-7alpha-(sulfonatooxy)-5beta-cholan-24-yl]glycinate glycochenodeoxycholate 7-sulfate(2-) glycochenodeoxycholate sulfate
kegg.compound:C15559 keggC:C15559 GLYPHOJMMLQNJQ-GYPHWSFCSA-N	Glycochenodeoxycholate 7-sulfate
seed.compound:cpd11227 seedM:cpd11227 GLYPHOJMMLQNJQ-GYPHWSFCSA-L	Glycochenodeoxycholate 7-sulfate glycochenodeoxycholate 7-sulfate
hmdb:HMDB0002496 GLYPHOJMMLQNJQ-GYPHWSFCSA-N	N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid BR(-) BROMIDE ion Bromine anion Bromine ion Glycochenodeoxycholate 7-sulfate Glycochenodeoxycholate 7-sulphate Glycochenodeoxycholic acid 7-sulfate Glycochenodeoxycholic acid 7-sulfuric acid Glycochenodeoxycholic acid 7-sulphate Glycochenodeoxycholic acid 7-sulphuric acid Glycochenodeoxycholyl 7-sulfate Glycochenodeoxycholyl 7-sulphate N-(3a-Hydroxy-7a-sulfooxy-5b-cholan-24-oyl)glycine N-(3a-Hydroxy-7a-sulphooxy-5b-cholan-24-oyl)glycine N-(3alpha-Hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine N-(3alpha-Hydroxy-7alpha-sulphooxy-5beta-cholan-24-oyl)glycine N-(3alpha-hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine N-(3alpha-hydroxy-7alpha-sulphooxy-5beta-cholan-24-oyl)glycine N-[(3a,5b,7a)-3-Hydroxy-24-oxo-7-(sulphooxy)cholan-24-yl]-glycine [(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid
metacyc.compound:GLYCOCHENODEOXYCHOLATE-7-SULFATE metacycM:GLYCOCHENODEOXYCHOLATE-7-SULFATE GLYPHOJMMLQNJQ-GYPHWSFCSA-L	glycochenodeoxycholate 7-sulfate
CHEBI:52031 chebi:52031 lipidmaps:LMST05030005 lipidmapsM:LMST05030005 GLYPHOJMMLQNJQ-GYPHWSFCSA-N	glycochenodeoxycholic acid 7-sulfate N-(3alpha-hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine N-[3alpha-hydroxy-24-oxo-7alpha-(sulfooxy)-5beta-cholan-24-yl]glycine
CHEBI:133720 chebi:133720	glycochenodeoxycholic acid sulfate anion glycochenodeoxycholic acid sulfate anions
hmdb:HMDB02496 keggC:M_C15559 seedM:M_cpd11227	secondary/obsolete/fantasy identifier