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

MNXM9997 is deprecated and replaced by MNXM166689
PropertiesImage
MNX_IDMNXM166689 Image of MNXM166689
referencechebi:87736
formulaC24H37O5
global charge-1
mol weight405.555
InChIKeyOEKUSRBIIZNLHZ-DJDNIQJZSA-M
InChIInChI=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
SMILESC[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 Image of MNXM166689
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
IdentifierDescription

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