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1,25-Dihydroxy-24-oxo-16-ene-vitamin D3

PropertiesImage
MNX_IDMNXM32213 Image of MNXM32213
referencechebi:156186
formulaC27H40O4
global charge0
mol weight428.613
InChIKeyOBBXJSBOXKFENG-KTCSXPHBSA-N
InChIInChI=1S/C27H40O4/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/h9-11,17,21,23-24,28-29,31H,2,6-8,12-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,23+,24+,27-/m1/s1
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([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/C27H40O4/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/h9-11,17,21,23-24,28-29,31H,2,6-8,12-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,23+,24+,27-/m1/s1 Image of MNXM32213
SMILES (mnx)[CH3:1][C@H:17]([CH2:8][CH2:13][C:25]([C:26]([CH3:3])([CH3:4])[OH:31])=[O:30])[C:22]1=[CH: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)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:156186
chebi:156186
OBBXJSBOXKFENG-KTCSXPHBSA-N 		1,25-Dihydroxy-24-oxo-16-ene-vitamin D3
(6R)-6-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one

lipidmaps:LMST03020608
lipidmapsM:LMST03020608
OBBXJSBOXKFENG-KTCSXPHBSA-N 		1,25-Dihydroxy-24-oxo-16-ene-vitamin D3
(5Z,7E,16Z)-(1S,3R)-24-oxo-9,10-seco-5,7,10(19),16-cholestatetraen-1,3,25-triol