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

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7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate

MNXM9997 is deprecated and replaced by MNXM166689

	Properties	Image
MNX_ID	MNXM166689
reference	chebi:87736
formula	C₂₄H₃₇O₅
global charge	-1
mol weight	405.555
InChIKey	OEKUSRBIIZNLHZ-DJDNIQJZSA-M
InChI	InChI=1S/C24H38O5/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/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,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]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

MNX internals

InChI (mnx)	InChI=1/C24H38O5/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/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,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:15](=[O: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)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:87736 chebi:87736 OEKUSRBIIZNLHZ-DJDNIQJZSA-M	7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate (5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxocholan-24-oate 3-oxocholate
hmdb:HMDB0000502 OEKUSRBIIZNLHZ-DJDNIQJZSA-N	3-Oxocholic acid (4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid (5b,7a,12a)-7,12-Dihydroxy-3-oxocholan-24-Oate (5b,7a,12a)-7,12-Dihydroxy-3-oxocholan-24-Oic acid (5beta,7alpha,12alpha)-7,12-Dihydroxy-3-oxocholan-24-Oate (5beta,7alpha,12alpha)-7,12-Dihydroxy-3-oxocholan-24-Oic acid (5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxocholan-24-Oate (5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxocholan-24-Oic acid 3-Dehydrocholate 3-Dehydrocholic acid 3-Ketocholate 3-Ketocholic acid 3-Oxocholate 7,12-Dihydroxy-3-oxocholanate 7,12-Dihydroxy-3-oxocholanic acid 7a,12a-Dihydroxy-3-oxo-5b-cholan-24-Oate 7a,12a-Dihydroxy-3-oxo-5b-cholan-24-Oic acid 7a,12a-Dihydroxy-3-oxo-cholanoate 7a,12a-Dihydroxy-3-oxo-cholanoic acid 7alpha,12alpha-Dihydroxy-3-oxo-5beta-cholan-24-Oate 7alpha,12alpha-Dihydroxy-3-oxo-5beta-cholan-24-oic acid 7alpha,12alpha-Dihydroxy-3-oxo-cholanoate 7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acid 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-Oate 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-Oic acid 7alpha,12alpha-dihydroxy-3-oxo-cholanoate 7alpha,12alpha-dihydroxy-3-oxo-cholanoic acid
lipidmaps:LMST04010443 lipidmapsM:LMST04010443 OEKUSRBIIZNLHZ-DJDNIQJZSA-N	3-Oxocholic acid 3-Dehydrocholic acid 3-Ketocholic acid 3-ketoCA 3-oxo-7alpha,12alpha-dihydroxy-5beta-cholan-24-oic Acid O5 ST 24:2
sabiork.compound:24751 sabiorkM:24751 OEKUSRBIIZNLHZ-DJDNIQJZSA-N	3-Oxocholic acid 7,12-Dihydroxy-3-oxocholanic acid 7alpha,12alpha-Dihydroxy-3-oxo-5beta-cholan-24-oic acid 7alpha,12alpha-Dihydroxy-3-oxo-5beta-cholanate
metacyc.compound:CPD-12452 metacycM:CPD-12452 seed.compound:cpd23431 seedM:cpd23431 OEKUSRBIIZNLHZ-DJDNIQJZSA-M	3-dehydrocholate 3-dehydrocholic acid 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate
SLM:000501380 slm:000501380 OEKUSRBIIZNLHZ-DJDNIQJZSA-M	7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate
CHEBI:88108 chebi:88108 OEKUSRBIIZNLHZ-DJDNIQJZSA-N	7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid (5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxocholan-24-oic acid 3-dehydrocholic acid 3-ketocholic acid 3-oxocholic acid 7,12-Dihydroxy-3-oxocholanic acid 7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acid
hmdb:HMDB00502 hmdb:HMDB0062680 hmdb:HMDB62680 seedM:M_cpd23431	secondary/obsolete/fantasy identifier