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7alpha,12alpha,26-trihydroxycholest-4-en-3-one

PropertiesImage
MNX_IDMNXM1585578 Image of MNXM1585578
referencechebi:48833
formulaC27H44O4
global charge0
mol weight432.645
InChIKeyWOODKECARRKLJJ-DIJRFRLPSA-N
InChIInChI=1S/C27H44O4/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/h12,16-17,20-25,28,30-31H,5-11,13-15H2,1-4H3/t16?,17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILESCC(CO)CCC[C@@H](C)[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/C27H44O4/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/h12,16-17,20-25,28,30-31H,5-11,13-15H2,1-4H3/t16?,17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 Image of MNXM1585578
SMILES (mnx)[CH3:1][CH: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:19](=[O:29])[CH:12]=[C:18]1[CH2:13][C@H:23]3[OH:30])[CH2:15][OH:28]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-9617026
CHEBI:48833
chebi:48833
WOODKECARRKLJJ-DIJRFRLPSA-N 		7alpha,12alpha,26-trihydroxycholest-4-en-3-one
4-cholesten-7alpha,12alpha,26-triol-3-one
4-cholesten-7alpha,12alpha,27-triol-3-one
metatlas:MAM00977
WOODKECARRKLJJ-DIJRFRLPSA-N 		4-cholesten-7alpha,12alpha,27-triol-3-one

bigg.metabolite:M00977
biggM:M00977
vmhM:axoldiolone
vmhM:axoldiolone
vmhmetabolite:axoldiolone
vmhmetabolite:axoldiolone
WOODKECARRKLJJ-UHFFFAOYSA-N
WOODKECARRKLJJ-VKUGQTFZSA-N 		7Alpha,12Alpha,26-Trihydroxycholest-4-En-3-One
hmdb:HMDB0062400
WOODKECARRKLJJ-DIJRFRLPSA-N 		7alpha,12alpha,26-trihydroxycholest-4-en-3-one
(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
4-Cholesten-7a,12a,26-triol-3-one
4-Cholesten-7a,12a,27-triol-3-one
4-Cholesten-7alpha,12alpha,26-triol-3-one
4-Cholesten-7alpha,12alpha,27-triol-3-one
7a,12a,26-Trihydroxycholest-4-en-3-one

lipidmaps:LMST04030158
lipidmapsM:LMST04030158
WOODKECARRKLJJ-DIJRFRLPSA-N 		7alpha,12alpha,26-trihydroxycholest-4-en-3-one
4-cholesten-7alpha,12alpha,26-triol-3-one
7alpha,12alpha,26-trihydroxycholest-4-en-3-one
O4
ST 27:2

hmdb:HMDB62400
chebi:141628
vmhM:M00977
vmhM:M00977
biggM:M_M00977
vmhM:M_axoldiolone 		secondary/obsolete/fantasy identifier