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

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(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al

	Properties	Image
MNX_ID	MNXM730282
reference	chebi:48940
formula	C₂₇H₄₆O₄
global charge	0
mol weight	434.661
InChIKey	USFJGINJGUIFSY-IUFSEJPUSA-N
InChI	InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES	C[C@H](CCC[C@@H](C)C=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/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (mnx)	[CH3:1][C@H:16]([CH2:6][CH2:5][CH2:7][C@@H:17]([CH3:2])[C@H:20]1[CH2:8][CH2:9][C@H:21]2[C@H:25]3[C@H:22]([CH2:14][C@H:24]([OH:31])[C@:27]12[CH3:4])[C@@:26]1([CH3:3])[CH2:11][CH2:10][C@@H:19]([OH:29])[CH2:12][C@H:18]1[CH2:13][C@H:23]3[OH:30])[CH:15]=[O:28]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	12
in models (compartimentalized)	5

Similar chemical compounds in external resources
Identifier	Description
CHEBI:48940 chebi:48940 SLM:000000430 slm:000000430 USFJGINJGUIFSY-IUFSEJPUSA-N	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
lipidmaps:LMST04030161 lipidmapsM:LMST04030161 USFJGINJGUIFSY-IUFSEJPUSA-N	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al O4 ST 27:1
metacyc.compound:3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX metacycM:3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX USFJGINJGUIFSY-IUFSEJPUSA-N	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestan-26-al 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
hmdb:HMDB0003533 USFJGINJGUIFSY-XZULNKEGSA-N	3a,7a,12a-Trihydroxy-5b-cholestan-26-al (3a,5b,7a,12a)-3,7,12-Trihydroxycholestan-26-al (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestan-26-al (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-al (6R)-2-Methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanal (6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanal 3 alpha,7-alpha,12 alpha-Trihydroxy-5 beta-cholestan-26-al 3,7,12-Trihydroxycholestan-26-al 3-alpha-7-alpha-12-alpha-Trihydroxy-5-beta-cholestan-26-al 3alpha,7-alpha,12alpha-Trihydroxy-5beta-cholestan-26-al
bigg.metabolite:thcholst biggM:thcholst sabiork.compound:5517 sabiorkM:5517 kegg.compound:C01301 keggC:C01301 USFJGINJGUIFSY-XZULNKEGSA-N	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al
seed.compound:cpd00955 seedM:cpd00955 USFJGINJGUIFSY-IUFSEJPUSA-N	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestan-26-al 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
reactome:R-ALL-191968 reactomeM:R-ALL-191968 CHEBI:16466 chebi:16466 USFJGINJGUIFSY-XZULNKEGSA-N	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-al 3,7,12-trihydroxycholestan-26-al 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al
lipidmaps:LMST04030164 lipidmapsM:LMST04030164 USFJGINJGUIFSY-XZULNKEGSA-N	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-al 3,7,12-trihydroxycholestan-26-al 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al O4 ST 27:1
vmhM:thcholst vmhmetabolite:thcholst USFJGINJGUIFSY-KZASEMEKSA-N	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al (6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanal
vmhM:CE4872 vmhmetabolite:CE4872 USFJGINJGUIFSY-KZASEMEKSA-N	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-al (6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanal
hmdb:HMDB0006263 hmdb:HMDB03533 hmdb:HMDB06263 chebi:11896 chebi:1696 chebi:20218 biggM:M_thcholst keggC:M_C01301 seedM:M_cpd00955 vmhM:M_CE4872 vmhM:M_thcholst	secondary/obsolete/fantasy identifier