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

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deoxycholate

	Properties	Image
MNX_ID	MNXM738432
reference	chebi:23614
formula	C₂₄H₃₉O₄
global charge	-1
mol weight	391.572
InChIKey	KXGVEGMKQFWNSR-LLQZFEROSA-M
InChI	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
SMILES	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

MNX internals

InChI (mnx)	InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
SMILES (mnx)	[CH3:1][C@H:14]([CH2:4][CH2:9][C:22](=[O:27])[OH:28])[C@H:18]1[CH2:7][CH2:8][C@H:19]2[C@@H:17]3[CH2:6][CH2:5][C@@H:15]4[CH2:12][C@H:16]([OH:25])[CH2:10][CH2:11][C@:23]4([CH3:2])[C@H:20]3[CH2:13][C@H:21]([OH:26])[C@:24]12[CH3:3]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	36
in models (compartimentalized)	24

Similar chemical compounds in external resources
Identifier	Description
CHEBI:23614 chebi:23614 KXGVEGMKQFWNSR-LLQZFEROSA-M	deoxycholate 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate 3alpha,12alpha-dihydroxy-5beta-cholanate Desoxycholat
sabiork.compound:7345 sabiorkM:7345 KXGVEGMKQFWNSR-LLQZFEROSA-M	3alpha,12alpha-Dihydroxy-5beta-cholanate 3alpha,12alpha-Dihydroxy-5beta-cholanic acid Deoxycholate Deoxycholic acid
bigg.metabolite:dchac biggM:dchac KXGVEGMKQFWNSR-LLQZFEROSA-M	Deoxycholate
seed.compound:cpd02733 seedM:cpd02733 KXGVEGMKQFWNSR-LLQZFEROSA-M	Deoxycholate 3alpha,12alpha-Dihydroxy-5beta-cholanate 3alpha,12alpha-Dihydroxy-5beta-cholanic acid 3alpha,12alpha-dihydroxy-5beta-cholanate Deoxycholic acid deoxycholate deoxycholic acid
kegg.drug:D10781 keggD:D10781 KXGVEGMKQFWNSR-LLQZFEROSA-N	Deoxycholic acid (NF/INN) Kybella (TN)
hmdb:HMDB0000626 KXGVEGMKQFWNSR-LLQZFEROSA-N	Deoxycholic acid (3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID (3a,5a,12a)-3,12-DIHYDROXYCHOLAN-24-Oate (3a,5a,12a)-3,12-DIHYDROXYCHOLAN-24-Oic acid (3a,5b,12a)-3,12-Dihydroxycholan-24-Oate (3a,5b,12a)-3,12-Dihydroxycholan-24-Oic acid (3alpha,5alpha,12alpha)-3,12-DIHYDROXYCHOLAN-24-Oate (3alpha,5alpha,12alpha)-3,12-dihydroxycholan-24-Oate (3alpha,5alpha,12alpha)-3,12-dihydroxycholan-24-Oic acid (3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-Oate (3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-Oic acid (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-Oate (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-Oic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid 12beta-Isomer deoxycholic acid 3a,12a-Dihydroxy-5b-cholanate 3a,12a-Dihydroxy-5b-cholanic acid 3alpha,12alpha-Dihydroxy-5beta-cholanate 3alpha,12alpha-Dihydroxy-5beta-cholanic acid 3alpha,12alpha-dihydroxy-5beta-cholanate 3alpha,12alpha-dihydroxy-5beta-cholanic acid 3beta-Isomer deoxycholic acid 5alpha-Isomer deoxycholic acid 5b-Cholanic acid-3a,12a-diol 5b-Deoxycholate 5b-Deoxycholic acid 7-Deoxycholate 7-Deoxycholic acid 7a-Deoxycholate 7a-Deoxycholic acid 7alpha-Deoxycholate 7alpha-Deoxycholic acid 7alpha-deoxycholate 7alpha-deoxycholic acid Acid, 5alpha-isomer deoxycholic Acid, choleic Acid, deoxycholic Acid, desoxycholic Acid, dihydroxycholanoic Acid, lagodeoxycholic Choleic acid Cholerebic Cholorebic Degalol Deoxy-cholate Deoxy-cholic acid Deoxycholatate Deoxycholate Deoxycholate, sodium Deoxycholatic acid Deoxycholic acid, 12beta isomer Deoxycholic acid, 12beta-isomer Deoxycholic acid, 3beta isomer Deoxycholic acid, 3beta-isomer Deoxycholic acid, 5alpha isomer Deoxycholic acid, 5alpha-isomer Deoxycholic acid, disodium salt Deoxycholic acid, magnesium (2:1) salt Deoxycholic acid, monoammonium salt Deoxycholic acid, monopotassium salt Deoxycholic acid, monosodium salt Deoxycholic acid, sodium salt, 12beta-isomer Desoxycholate Desoxycholic acid Desoxycholsaeure Dihydroxycholanoic acid Lagodeoxycholic acid Sodium deoxycholate
lipidmaps:LMST04010040 lipidmapsM:LMST04010040 KXGVEGMKQFWNSR-LLQZFEROSA-N	Deoxycholic acid 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid DCA O4 ST 24:1
kegg.compound:C04483 keggC:C04483 KXGVEGMKQFWNSR-LLQZFEROSA-N	Deoxycholic acid 3alpha,12alpha-Dihydroxy-5beta-cholanate 3alpha,12alpha-Dihydroxy-5beta-cholanic acid Deoxycholate
SLM:000485699 slm:000485699 vmhM:C04483 vmhmetabolite:C04483 KXGVEGMKQFWNSR-LLQZFEROSA-M KXGVEGMKQFWNSR-LLQZFEROSA-N	deoxycholate
metacyc.compound:DEOXYCHOLATE metacycM:DEOXYCHOLATE KXGVEGMKQFWNSR-LLQZFEROSA-M	deoxycholate 3alpha,12alpha-dihydroxy-5beta-cholanate deoxycholic acid
CHEBI:192782 chebi:192782 KXGVEGMKQFWNSR-LLQZFEROSA-N	deoxycholic acid-2,2,4,4-d4
reactome:R-ALL-444851 reactomeM:R-ALL-444851 reactome:R-ALL-5340204 reactomeM:R-ALL-5340204 reactome:R-ALL-5357505 reactomeM:R-ALL-5357505 CHEBI:28834 chebi:28834 KXGVEGMKQFWNSR-LLQZFEROSA-N	deoxycholic acid (3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid 3alpha,12alpha-Dihydroxy-5beta-cholanic acid 3alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid 7alpha-deoxycholic acid Deoxycholic acid Desoxycholsaeure desoxycholic acid
vmhM:dchac vmhmetabolite:dchac KXGVEGMKQFWNSR-LLQZFEROSA-M	deoxycholic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
hmdb:HMDB00626 chebi:1687 chebi:23616 chebi:42317 biggM:M_dchac keggC:M_C04483 keggD:M_D10781 seedM:M_cpd02733 vmhM:M_C04483 vmhM:M_dchac	secondary/obsolete/fantasy identifier