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(1S)-1,25-dihydroxy-24-oxocalciol

PropertiesImage
MNX_IDMNXM735795 Image of MNXM735795
referencechebi:47812
formulaC27H42O4
global charge0
mol weight430.629
InChIKeyBWFQMABKLLTETH-YGQRWWDYSA-N
InChIInChI=1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC(=O)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1 Image of MNXM735795
SMILES (mnx)[CH3:1][C@H:17]([CH2:8][CH2:13][C:25]([C:26]([CH3:3])([CH3:4])[OH:31])=[O:30])[C@H:22]1[CH2:11][CH2:12][C@H:23]2/[C:19](=[CH:9]/[CH:10]=[C:20]3/[CH2:15][C@@H:21]([OH:28])[CH2:16][C@H:24]([OH:29])[C:18]3=[CH2:2])[CH2:7][CH2:6][CH2:14][C@:27]12[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 5
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:47812
chebi:47812
BWFQMABKLLTETH-YGQRWWDYSA-N 		(1S)-1,25-dihydroxy-24-oxocalciol
(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-24-one
1,25-Dihydroxy-24-oxo-vitamin D3
1,25-Dihydroxy-24-oxocholecalciferol
1alpha,25-dihydroxy-24-oxocholecalciferol
1alpha,25-dihydroxy-24-oxovitamin D3
24-Kdhvd3
24-Keto-1,25-dihydroxyvitamin D3
24-oxo-1alpha,25(OH)2D3
24-oxo-1alpha,25-dihydroxycholecalciferol
24-oxo-1alpha,25-dihydroxyvitamin D3

SLM:000000478
slm:000000478
BWFQMABKLLTETH-GIYFXNSHSA-N 		(1S,25)-dihydroxy-24-oxocalciol

lipidmaps:LMST03020186
lipidmapsM:LMST03020186
BWFQMABKLLTETH-YGQRWWDYSA-N 		1alpha,25-dihydroxy-24-oxovitamin D3
(5Z,7E)-(1S,3R)-1,3,25-trihydroxy-9,10-seco-5,7,10(19)-cholestatrien-24-one
1alpha,25-dihydroxy-24-oxocholecalciferol

bigg.metabolite:CE2206
biggM:CE2206
BWFQMABKLLTETH-YGQRWWDYSA-N 		24-oxo-1alpha,25-dihydroxyvitamin D3

vmhM:CE2206
vmhmetabolite:CE2206
BWFQMABKLLTETH-YGQRWWDYSA-N 		24-oxo-1alpha,25-dihydroxyvitamin D3
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

biggM:M_CE2206
vmhM:M_CE2206 		secondary/obsolete/fantasy identifier