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12alpha-hydroxy-3-oxochola-4,6-dien-24-oate

MNXM4249 is deprecated and here replaced by MNXM735910
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM735910 Image of MNXM735910
referencechebi:58804
formulaC24H33O4
global charge-1
mol weight385.524
InChIKeyDJVAMCYXFUWMLS-QUPGBHKMSA-M
InChIInChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1
SMILESC[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1 Image of MNXM735910
SMILES (mnx)[CH3:1][C@H:14]([CH2:4][CH2:9][C:22](=[O:27])[OH:28])[C@H:18]1[CH2:7][CH2:8][C@H:19]2[C@@H:17]3[CH:6]=[CH:5][C:15]4=[CH:12][C:16](=[O:25])[CH2:10][CH2:11][C@:23]4([CH3:2])[C@H:20]3[CH2:13][C@H:21]([OH:26])[C@:24]12[CH3:3]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58804
chebi:58804
SLM:000485654
slm:000485654
DJVAMCYXFUWMLS-QUPGBHKMSA-M 		12alpha-hydroxy-3-oxochola-4,6-dien-24-oate

metacyc.compound:CPD-7274
metacycM:CPD-7274
DJVAMCYXFUWMLS-QUPGBHKMSA-M 		12-alpha-hydroxy-3 oxochola-4,6-dienoate
3-dehydro-Delta4,6-deoxycholate

lipidmaps:LMST04010245
lipidmapsM:LMST04010245
DJVAMCYXFUWMLS-QUPGBHKMSA-N 		12alpha-Hydroxy-3-oxochola-4,6-dien-24-oic Acid
O4
ST 24:4

sabiork.compound:23262
sabiorkM:23262
kegg.compound:C15569
keggC:C15569
vmhM:ochladnt
vmhmetabolite:ochladnt
DJVAMCYXFUWMLS-QUPGBHKMSA-N 		12alpha-Hydroxy-3-oxochola-4,6-dienoate

seed.compound:cpd11235
seedM:cpd11235
DJVAMCYXFUWMLS-QUPGBHKMSA-M 		12alpha-Hydroxy-3-oxochola-4,6-dienoate
12-alpha-hydroxy-3 oxochola-4,6-dienoate
3-dehydro-delta4,6-deoxycholate

CHEBI:49270
chebi:49270
DJVAMCYXFUWMLS-QUPGBHKMSA-N 		12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid
12alpha-Hydroxy-3-oxochola-4,6-dienoate
12alpha-hydroxy-3-oxochola-4,6-dienoic acid

keggC:M_C15569
seedM:M_cpd11235
vmhM:M_ochladnt 		secondary/obsolete/fantasy identifier