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

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ursocholate

	Properties	Image
MNX_ID	MNXM10417
reference	chebi:137880
formula	C₂₄H₃₉O₅
global charge	-1
mol weight	407.571
InChIKey	BHQCQFFYRZLCQQ-UTLSPDKDSA-M
InChI	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,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]3C[C@H](O)[C@]12C

MNX internals

InChI (mnx)	InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
SMILES (mnx)	[CH3:1][C@H:13]([CH2:4][CH2:7][C:21](=[O:28])[OH:29])[C@H:16]1[CH2:5][CH2:6][C@H:17]2[C@H:22]3[C@H:18]([CH2:12][C@H:20]([OH:27])[C@:24]12[CH3:3])[C@@:23]1([CH3:2])[CH2:9][CH2:8][C@@H:15]([OH:25])[CH2:10][C@H:14]1[CH2:11][C@@H:19]3[OH:26]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	5

Similar chemical compounds in external resources
Identifier	Description
CHEBI:137880 chebi:137880 BHQCQFFYRZLCQQ-UTLSPDKDSA-M	ursocholate (3alpha,5beta,7beta,12alpha)-3,7,12-trihydroxycholan-24-oate 3alpha,7beta,12alpha-trihydroxy-5beta-cholan-24-oate
vmhM:uchol vmhmetabolite:uchol BHQCQFFYRZLCQQ-UTLSPDKDSA-M	Ursocholate (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid
seed.compound:cpd17760 seedM:cpd17760 BHQCQFFYRZLCQQ-UTLSPDKDSA-M	Ursocholate 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid 3alpha,7beta,12alpha-Trihydroxy-5beta-cholanic acid 3alpha,7beta,12alpha-trihydroxy-5beta-cholan-24-oic acid 7-Epicholic acid 7-epicholate 7-epicholic acid 7beta-Hydroxyisocholic acid Ursocholic acid ursocholic acid
kegg.compound:C17644 keggC:C17644 BHQCQFFYRZLCQQ-UTLSPDKDSA-N	Ursocholate 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid 3alpha,7beta,12alpha-Trihydroxy-5beta-cholanic acid 7-Epicholic acid 7beta-Hydroxyisocholic acid Ursocholic acid
hmdb:HMDB0000917 BHQCQFFYRZLCQQ-UTLSPDKDSA-N	Ursocholic acid (3a,5b,7b,12a)-3,7,12-Trihydroxycholan-24-Oate (3a,5b,7b,12a)-3,7,12-Trihydroxycholan-24-Oic acid (3alpha,5beta,7beta,12alpha)-3,7,12-Trihydroxycholan-24-Oate (3alpha,5beta,7beta,12alpha)-3,7,12-Trihydroxycholan-24-Oic acid (3alpha,5beta,7beta,12alpha)-3,7,12-trihydroxycholan-24-Oate (3alpha,5beta,7beta,12alpha)-3,7,12-trihydroxycholan-24-Oic acid (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 3 alpha,7 beta,12 alpha-Trihydroxy-5 beta-cholan-24-Oic acid 3a,7b,12a-Trihydroxy-5b-cholan-24-Oate 3a,7b,12a-Trihydroxy-5b-cholan-24-Oic acid 3a,7b,12a-Trihydroxy-5b-cholanate 3a,7b,12a-Trihydroxy-5b-cholanic acid 3a,7b,12a-Trihydroxy-5b-cholanoate 3a,7b,12a-Trihydroxy-5b-cholanoic acid 3a,7b,12a-Trihydroxycholanate 3a,7b,12a-Trihydroxycholanic acid 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-Oate 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-Oic acid 3alpha,7beta,12alpha-Trihydroxy-5beta-cholanate 3alpha,7beta,12alpha-Trihydroxy-5beta-cholanic acid 3alpha,7beta,12alpha-trihydroxy-5beta-cholan-24-Oate 3alpha,7beta,12alpha-trihydroxy-5beta-cholan-24-Oic acid 3alpha,7beta,12alpha-trihydroxy-5beta-cholanate 3alpha,7beta,12alpha-trihydroxy-5beta-cholanic acid 7-Epicholate 7-Epicholic acid 7b-Hydroxyisocholate 7b-Hydroxyisocholic acid 7beta-Hydroxyisocholate 7beta-Hydroxyisocholic acid 7beta-hydroxyisocholate 7beta-hydroxyisocholic acid Ursocholate ursocholic acid
lipidmaps:LMST04010088 lipidmapsM:LMST04010088 BHQCQFFYRZLCQQ-UTLSPDKDSA-N	Ursocholic acid 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid 3alpha,7beta,12alpha-Trihydroxy-5beta-cholanoic Acid 7-Epichoic Acid 7beta-Hydroisocholic Acid O5 ST 24:1 UCA
bigg.metabolite:uchol biggM:uchol BHQCQFFYRZLCQQ-UTLSPDKDSA-M	Ursocholic acid 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid 3alpha,7beta,12alpha-Trihydroxy-5beta-cholanic acid 7-Epicholic acid 7beta-Hydroxyisocholic acid
SLM:000597921 slm:000597921 BHQCQFFYRZLCQQ-UTLSPDKDSA-M	ursocholate
metacyc.compound:CPD-12450 metacycM:CPD-12450 BHQCQFFYRZLCQQ-UTLSPDKDSA-M	ursocholate 3alpha,7beta,12alpha-trihydroxy-5beta-cholan-24-oic acid 7-epicholate 7-epicholic acid ursocholic acid
CHEBI:81240 chebi:81240 BHQCQFFYRZLCQQ-UTLSPDKDSA-N	ursocholic acid (3alpha,5beta,7beta,12alpha)-3,7,12-trihydroxycholan-24-oic acid 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid 3alpha,7beta,12alpha-Trihydroxy-5beta-cholanic acid 3alpha,7beta,12alpha-trihydroxy-5beta-cholan-24-oic acid 7-Epicholic acid
hmdb:HMDB00917 biggM:M_uchol keggC:M_C17644 seedM:M_cpd17760 vmhM:M_uchol	secondary/obsolete/fantasy identifier