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7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate

MNXM3885 is deprecated and here replaced by MNXM735237
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM735237 Image of MNXM735237
referencechebi:58803
formulaC24H35O5
global charge-1
mol weight403.539
InChIKeyZZUMXQCSMJCDDC-DFQOQHGMSA-M
InChIInChI=1S/C24H36O5/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/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,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)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C24H36O5/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/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 Image of MNXM735237
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])[CH:10]=[C: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)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58803
chebi:58803
ZZUMXQCSMJCDDC-DFQOQHGMSA-M 		7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate
(7alpha,12alpha)-7,12-dihydroxy-3-oxochol-4-en-24-oate
hmdb:HMDB0000447
ZZUMXQCSMJCDDC-DFQOQHGMSA-N 		7a,12a-Dihydroxy-3-oxo-4-cholenoic acid
(4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]pentanoate
(4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]pentanoic acid
7a,12a-Dihydroxy-3-oxo-4-cholenoate
7a,12a-Dihydroxy-3-oxo-chol-4-en-24-Oate
7a,12a-Dihydroxy-3-oxo-chol-4-en-24-Oic acid
7a,12a-Dihydroxy-3-oxochol-4-enoate
7a,12a-Dihydroxy-3-oxochol-4-enoic acid
7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate
7alpha,12alpha-Dihydroxy-3-oxochol-4-enoic acid
7alpha,12alpha-dihydroxy-3-oxochol-4-enoate
7alpha,12alpha-dihydroxy-3-oxochol-4-enoic acid

lipidmaps:LMST04010241
lipidmapsM:LMST04010241
ZZUMXQCSMJCDDC-DFQOQHGMSA-N 		7alpha,12alpha-Dihydroxy-3-oxochol-4-en-24-oic Acid
O5
ST 24:3

sabiork.compound:23261
sabiorkM:23261
kegg.compound:C15568
keggC:C15568
vmhM:dh3oent
vmhmetabolite:dh3oent
ZZUMXQCSMJCDDC-DFQOQHGMSA-N 		7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate

seed.compound:cpd11234
seedM:cpd11234
ZZUMXQCSMJCDDC-DFQOQHGMSA-M 		7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate
7-alpha,12-alpha-dihydroxy-3-oxochol-4-enoate

SLM:000485653
slm:000485653
ZZUMXQCSMJCDDC-DFQOQHGMSA-M 		7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate

CHEBI:49269
chebi:49269
ZZUMXQCSMJCDDC-DFQOQHGMSA-N 		7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid
7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate
7alpha,12alpha-dihydroxy-3-oxochol-4-enoic acid

metacyc.compound:CPD-7273
metacycM:CPD-7273
ZZUMXQCSMJCDDC-DFQOQHGMSA-M 		7alpha,12alpha-dihydroxy-3-oxochol-4-enoate
3-dehydro-Delta4-cholate

hmdb:HMDB00447
keggC:M_C15568
seedM:M_cpd11234
vmhM:M_dh3oent 		secondary/obsolete/fantasy identifier