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Chenodeoxycholic acid 3-sulfate

Properties

Image

Occurences in reactions

MNX_ID

MNXM46271

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

formula

C₂₄H₄₀O₇S

charge

mass

472.24947

reference

chebi:89060

InChIKey

WHMOBEGYTDWMIG-BSWAIDMHSA-N

InChI

InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:89060 chebi:89060	Chenodeoxycholic acid 3-sulfate (4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid 3-Sulfochenodeoxycholate 3-Sulfochenodeoxycholic acid Chenodeoxycholic acid 3-sulphate Chenodeoxycholic acid 3a-sulfate Chenodeoxycholic acid 3a-sulphate
hmdb:HMDB0002586	Chenodeoxycholic acid 3-sulfate (4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 3-Sulfochenodeoxycholate 3-Sulfochenodeoxycholic acid CDCS Chenodeoxycholate 3-sulfate Chenodeoxycholate 3-sulphate Chenodeoxycholate sulfate conjugate Chenodeoxycholic acid 3-sulfuric acid Chenodeoxycholic acid 3-sulphate Chenodeoxycholic acid 3-sulphuric acid Chenodeoxycholic acid 3a-sulfate Chenodeoxycholic acid 3a-sulphate Chenodeoxycholic acid sulfate conjugate
lipidmaps:LMST05020024 lipidmapsM:LMST05020024	Chenodeoxycholic acid 3-sulfate 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid 3-sulfate O4 S ST 24:1
hmdb:HMDB02586	secondary/obsolete/fantasy identifier