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Allochenodeoxycholate

Properties

Image

Occurences in reactions

MNX_ID

MNXM36875

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

formula

C₂₄H₄₀O₄

charge

mass

392.29266

reference

chebi:81258

InChIKey

RUDATBOHQWOJDD-IKAPKQLESA-N

InChI

InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/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](O)C[C@@H]1C[C@H]3O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
seed.compound:cpd17779 seedM:cpd17779 CHEBI:81258 chebi:81258 kegg.compound:C17664 keggC:C17664	Allochenodeoxycholate 3alpha,7alpha-Dihydroxy-5alpha-cholanoic acid Allochenodeoxycholic acid
hmdb:HMDB0000384	3a,7a-Dihydroxycholanoic acid (3a,7a)-3,7-Dihydroxy-cholan-24-Oate (3a,7a)-3,7-Dihydroxy-cholan-24-Oic acid (4R)-4-[(1S,2S,5R,9R,10R,11S,14R,15R)-5,9-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate (4R)-4-[(1S,2S,5R,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 3a,7a-Dihydroxy-cholanoate 3a,7a-Dihydroxy-cholanoic acid 3a,7a-Dihydroxycholanoate 3a,7a-dihydroxycholanoate
CHEBI:175145 chebi:175145	3a,7a-Dihydroxycholanoic acid (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
hmdb:HMDB0000514	Allochenodeoxycholic acid (4R)-4-[(1S,2S,5R,7R,9R,10R,11S,15R)-5,9-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate (4R)-4-[(1S,2S,5R,7R,9R,10R,11S,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 3a,7a-Dihydroxy-(5a)-cholan-24-Oate 3a,7a-Dihydroxy-(5a)-cholan-24-Oic acid 3a,7a-Dihydroxy-5a-cholanate 3a,7a-Dihydroxy-5a-cholanic acid Allochenodeoxycholate
lipidmaps:LMST04010036 lipidmapsM:LMST04010036	Allochenodeoxycholic acid 3alpha,7alpha-Dihydroxy-5alpha-cholan-24-oic Acid O4 ST 24:1
hmdb:HMDB00384 hmdb:HMDB00514 keggC:M_C17664 seedM:M_cpd17779	secondary/obsolete/fantasy identifier