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Chenodeoxycholic acid 3-sulfate

PropertiesImage
MNX_IDMNXM46271 Image of MNXM46271
referencechebi:89060
formulaC24H40O7S
global charge0
mol weight472.644
InChIKeyWHMOBEGYTDWMIG-BSWAIDMHSA-N
InChIInChI=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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM46271
SMILES (mnx)[CH3:1][C@H:14]([CH2:4][CH2:7][C:21](=[O:26])[OH:27])[C@H:17]1[CH2:5][CH2:6][C@H:18]2[C@H:22]3[C@H:19]([CH2:9][CH2:11][C@:24]12[CH3:3])[C@@:23]1([CH3:2])[CH2:10][CH2:8][C@@H:16]([O:31][S:32]([OH:28])(=[O:29])=[O:30])[CH2:12][C@H:15]1[CH2:13][C@H:20]3[OH:25]
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
IdentifierDescription

CHEBI:89060
chebi:89060
WHMOBEGYTDWMIG-BSWAIDMHSA-N 		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
WHMOBEGYTDWMIG-BSWAIDMHSA-N 		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
WHMOBEGYTDWMIG-BSWAIDMHSA-N 		Chenodeoxycholic acid 3-sulfate
3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid 3-sulfate
CDCA-3S
O4
S
ST 24:1

CHEBI:234532
chebi:234532
WHMOBEGYTDWMIG-BSWAIDMHSA-L 		chenodeoxycholate 3-sulfate
CDCA 3-sulfate(2-)
chenodeoxycholate 3-sulfate(2-)

hmdb:HMDB02586 		secondary/obsolete/fantasy identifier