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

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ursodeoxycholate

	Properties	Image
MNX_ID	MNXM728837
reference	chebi:78604
formula	C₂₄H₃₉O₄
global charge	-1
mol weight	391.572
InChIKey	RUDATBOHQWOJDD-UZVSRGJWSA-M
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)/p-1/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](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/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 (mnx)	[CH3:1][C@H:14]([CH2:4][CH2:7][C:21](=[O:27])[OH:28])[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]([OH:25])[CH2:12][C@H:15]1[CH2:13][C@@H:20]3[OH:26]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	21
in models (compartimentalized)	15

Similar chemical compounds in external resources
Identifier	Description
CHEBI:78604 chebi:78604 RUDATBOHQWOJDD-UZVSRGJWSA-M	ursodeoxycholate (3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oate
SLM:000485390 slm:000485390 RUDATBOHQWOJDD-UZVSRGJWSA-M	3alpha,7beta-dihydroxy-5beta-cholan-24-oate
bigg.metabolite:HC02194 biggM:HC02194 RUDATBOHQWOJDD-UZVSRGJWSA-M	Ursodeoxycholate
hmdb:HMDB0000946 RUDATBOHQWOJDD-UZVSRGJWSA-N	Ursodeoxycholic acid (3a,5b,7b)-3,7-Dihydroxy-cholan-24-Oate (3a,5b,7b)-3,7-Dihydroxy-cholan-24-Oic acid (3a,5b,7b)-3,7-Dihydroxycholan-24-Oate (3a,5b,7b)-3,7-Dihydroxycholan-24-Oic acid (3alpha,5beta,7beta)-3,7-Dihydroxycholan-24-Oate (3alpha,5beta,7beta)-3,7-Dihydroxycholan-24-Oic acid (3alpha,5beta,7beta)-3,7-dihydroxycholan-24-Oate (3alpha,5beta,7beta)-3,7-dihydroxycholan-24-Oic acid 3 alpha,7 beta Dihydroxy 5 beta cholan 24 Oic acid 3 alpha,7 beta-Dihydroxy-5 beta-cholan-24-Oic acid 3,7-Dihydroxycholan-24-Oic acid 3-alpha,7-beta-Dihydroxy-5-beta-cholanoic acid 3-alpha,7-beta-Dihydroxycholanic acid 3-alpha,7-beta-Dioxycholanic acid 3a,7b-Dihydroxy-5b-cholan-24-Oate 3a,7b-Dihydroxy-5b-cholan-24-Oic acid 3alpha,7beta-Dihydroxy-5beta-cholan-24-Oate 3alpha,7beta-Dihydroxy-5beta-cholan-24-Oic acid 3alpha,7beta-dihydroxy-5beta-cholan-24-Oate 3alpha,7beta-dihydroxy-5beta-cholan-24-Oic acid Acid, deoxyursocholic Acid, ursacholic Acid, ursodeoxycholic Actigall Antigall Antigen brand OF ursodeoxycholic acid Aventis brand OF ursodeoxycholic acid Axcan brand OF ursodeoxycholic acid CP Brand OF ursodeoxycholic acid Cholit-ursan Cholofalk Delursan Deoxyursocholic acid Destolit Estedi brand OF ursodeoxycholic acid Falk brand OF ursodeoxycholic acid Farmasa brand OF ursodeoxycholic acid Galen brand OF ursodeoxycholic acid Heumann brand OF ursodeoxycholic acid Niddapharm brand OF ursodeoxycholic acid Norgine brand OF ursodeoxycholic acid Orphan brand OF ursodeoxycholic acid Provalis brand OF ursodeoxycholic acid Sanofi synthelabo brand OF ursodeoxycholic acid Sodium ursodeoxycholate Tramedico brand OF ursodeoxycholic acid Urdox Urosdesoxycholate Urosdesoxycholic acid Ursacholic acid Urso Urso heumann Ursobilane Ursochol Ursodeoxycholate Ursodeoxycholate, sodium Ursodeoxycholicacid Ursodexycholate Ursodexycholic acid Ursodiol Ursofalk Ursogal Ursolite Ursolvan Vita brand OF ursodeoxycholic acid Zambon brand OF ursodeoxycholic acid
lipidmaps:LMST04010033 lipidmapsM:LMST04010033 RUDATBOHQWOJDD-UZVSRGJWSA-N	Ursodeoxycholic acid 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic Acid O4 ST 24:1 UDCA Ursodeoxycholate Ursodiol
kegg.drug:D00734 keggD:D00734 RUDATBOHQWOJDD-UZVSRGJWSA-N	Ursodiol (USP) Actigall (TN) Urso (TN) Ursodeoxycholic acid (JP18/INN)
vmhM:HC02194 vmhmetabolite:HC02194 RUDATBOHQWOJDD-UZVSRGJWSA-M	Ursodiol (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
seed.compound:cpd04945 seedM:cpd04945 RUDATBOHQWOJDD-UZVSRGJWSA-M	Ursodiol 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid 3alpha,7beta-dihydroxy-5beta-cholan-24-oate Ursodeoxycholate Ursodeoxycholic acid ursodeoxycholate ursodeoxycholic Acid ursodeoxycholic acid
kegg.compound:C07880 keggC:C07880 RUDATBOHQWOJDD-UZVSRGJWSA-N	Ursodiol 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid Ursodeoxycholate Ursodeoxycholic acid
sabiork.compound:9984 sabiorkM:9984 RUDATBOHQWOJDD-UZVSRGJWSA-N	Ursodiol Ursodeoxycholic acid
metacyc.compound:CPD-10534 metacycM:CPD-10534 RUDATBOHQWOJDD-UZVSRGJWSA-M	ursodeoxycholate 3alpha,7beta-dihydroxy-5beta-cholan-24-oate UDCA ursodeoxycholic acid
CHEBI:9907 chebi:9907 RUDATBOHQWOJDD-UZVSRGJWSA-N	ursodeoxycholic acid (3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid 3alpha,7beta-dihydroxy-5beta-cholan-24-oic acid Actigall Ursodeoxycholate Ursodeoxycholic acid Ursodiol
hmdb:HMDB0015525 hmdb:HMDB00946 hmdb:HMDB15525 biggM:M_HC02194 keggC:M_C07880 keggD:M_D00734 seedM:M_cpd04945 vmhM:M_HC02194	secondary/obsolete/fantasy identifier