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

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hyodeoxycholate

MNXM4014 is deprecated and here replaced by MNXM1108052
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1108052
reference	chebi:58875
formula	C₂₄H₃₉O₄
global charge	-1
mol weight	391.572
InChIKey	DGABKXLVXPYZII-SIBKNCMHSA-M
InChI	InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/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]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

MNX internals

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

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	15
in models (compartimentalized)	10

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58875 chebi:58875 DGABKXLVXPYZII-SIBKNCMHSA-M	hyodeoxycholate (3alpha,5beta,6alpha)-3,6-dihydroxycholan-24-oate 3alpha,6alpha-dihydroxy-5beta-cholan-24-oate
seed.compound:cpd11197 seedM:cpd11197 DGABKXLVXPYZII-SIBKNCMHSA-M	Hyodeoxycholate 3alpha,6alpha-Dihydroxy-5beta-cholanic acid 3alpha,6alpha-dihydroxy-5beta-cholan-24-oate 6alpha-Hydroxylithocholate Hyodesoxycholic acid Iodeoxycholic acid hyodeoxycholate hyodeoxycholic acid
kegg.compound:C15517 keggC:C15517 DGABKXLVXPYZII-SIBKNCMHSA-N	Hyodeoxycholate 3alpha,6alpha-Dihydroxy-5beta-cholanic acid 6alpha-Hydroxylithocholate Hyodesoxycholic acid Iodeoxycholic acid
lipidmaps:LMST04010024 lipidmapsM:LMST04010024 DGABKXLVXPYZII-SIBKNCMHSA-N	Hyodeoxycholic acid 3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic Acid HDCA O4 ST 24:1 alpha-Hyodeoxycholic Acid
bigg.metabolite:M02155 biggM:M02155 DGABKXLVXPYZII-SIBKNCMHSA-M	Hyodesoxycholic Acid
vmhM:M02155 vmhmetabolite:M02155 DGABKXLVXPYZII-SIBKNCMHSA-N	Hyodesoxycholic Acid (4R)-4-[(1S,2R,5R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
vmhM:M02163 vmhmetabolite:M02163 DGABKXLVXPYZII-SIBKNCMHSA-N	Lacto-N-fucopentaosyl III ceramide ((Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1)
vmhM:M02186 vmhmetabolite:M02186 DGABKXLVXPYZII-SIBKNCMHSA-N	Lactoisooctaosylceramide ((Gal)4 (Glc)1 (GlcNAc)3 (Cer)1)
vmhM:M02194 vmhmetabolite:M02194 DGABKXLVXPYZII-SIBKNCMHSA-N	Leb glycolipid ((Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1)
vmhM:M02162 vmhmetabolite:M02162 DGABKXLVXPYZII-SIBKNCMHSA-N	Ley glycolipid ((Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1)
SLM:000597795 slm:000597795 DGABKXLVXPYZII-SIBKNCMHSA-M	hyodeoxycholate
metacyc.compound:CPD-7284 metacycM:CPD-7284 DGABKXLVXPYZII-SIBKNCMHSA-M	hyodeoxycholate 3alpha,6alpha-dihydroxy-5beta-cholan-24-oate hyodeoxycholic acid
CHEBI:52023 chebi:52023 DGABKXLVXPYZII-SIBKNCMHSA-N	hyodeoxycholic acid 3alpha,6alpha-Dihydroxy-5beta-cholanic acid 3alpha,6alpha-dihydroxy-5beta-cholan-24-oic acid 6alpha-Hydroxylithocholate 7-Deoxyhyocholic acid Hyodesoxycholic acid Iodeoxycholic acid
biggM:M_M02155 keggC:M_C15517 seedM:M_cpd11197 vmhM:M_M02155 vmhM:M_M02162 vmhM:M_M02163 vmhM:M_M02186 vmhM:M_M02194	secondary/obsolete/fantasy identifier