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12alpha-hydroxy-3-oxochola-4-en-24-oate

PropertiesImage
MNX_IDMNXM26720 Image of MNXM26720
referencechebi:193152
formulaC24H35O4
global charge-1
mol weight387.54
InChIKeyBGHDKUPKUZDVRW-QUPGBHKMSA-M
InChIInChI=1S/C24H36O4/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/h12,14,17-21,26H,4-11,13H2,1-3H3,(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]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C24H36O4/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/h12,14,17-21,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1 Image of MNXM26720
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[CH2:6][CH2:5][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:193152
chebi:193152
BGHDKUPKUZDVRW-QUPGBHKMSA-M 		12alpha-hydroxy-3-oxochola-4-en-24-oate
12alpha-hydroxy-3-oxochola-4-en-24-oate(1-)
3-oxo-4,5-dehydro-DCA(1-)

metacyc.compound:CPD-20995
metacycM:CPD-20995
BGHDKUPKUZDVRW-QUPGBHKMSA-M 		12-alpha-hydroxy-3 oxochol-4-enoate
3-dehydro-Delta4-deoxycholate
3-dehydro-deoxychol-4-enoate

seed.compound:cpd32012
seedM:cpd32012
BGHDKUPKUZDVRW-QUPGBHKMSA-M 		12-alpha-hydroxy-3 oxochol-4-enoate
3-dehydro-delta4-deoxycholate
3-dehydro-deoxychol-4-enoate

CHEBI:178706
chebi:178706
BGHDKUPKUZDVRW-QUPGBHKMSA-N 		12alpha-Hydroxy-3-oxochol-4-en-24-oic Acid
(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

lipidmaps:LMST04010240
lipidmapsM:LMST04010240
BGHDKUPKUZDVRW-QUPGBHKMSA-N 		12alpha-Hydroxy-3-oxochol-4-en-24-oic Acid
O4
ST 24:3

seedM:M_cpd32012 		secondary/obsolete/fantasy identifier