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(5Z,7E)-(1S,3R)-1,3,21-trihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one

PropertiesImage
MNX_IDMNXM33860 Image of MNXM33860
referencechebi:173054
formulaC21H30O4
global charge0
mol weight346.467
InChIKeyIVRNANCGXNJMDD-ACYBWTRDSA-N
InChIInChI=1S/C21H30O4/c1-13-15(10-16(23)11-19(13)24)6-5-14-4-3-9-21(2)17(14)7-8-18(21)20(25)12-22/h5-6,16-19,22-24H,1,3-4,7-12H2,2H3/b14-5+,15-6-/t16-,17+,18-,19+,21+/m1/s1
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(=O)CO)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C21H30O4/c1-13-15(10-16(23)11-19(13)24)6-5-14-4-3-9-21(2)17(14)7-8-18(21)20(25)12-22/h5-6,16-19,22-24H,1,3-4,7-12H2,2H3/b14-5+,15-6-/t16-,17+,18-,19+,21+/m1/s1 Image of MNXM33860
SMILES (mnx)[CH2:1]=[C:13]1/[C:15](=[CH:6]\[CH:5]=[C:14]2/[CH2:4][CH2:3][CH2:9][C@@:21]3([CH3:2])[C@H:17]2[CH2:7][CH2:8][C@@H:18]3[C:20]([CH2:12][OH:22])=[O:25])[CH2:10][C@@H:16]([OH:23])[CH2:11][C@@H:19]1[OH:24]
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:173054
chebi:173054
IVRNANCGXNJMDD-ACYBWTRDSA-N 		(5Z,7E)-(1S,3R)-1,3,21-trihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one
1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxyethanone

lipidmaps:LMST03020004
lipidmapsM:LMST03020004
IVRNANCGXNJMDD-ACYBWTRDSA-N 		1alpha,21-dihydroxy-20-oxo-22,23,24,25,26,27-hexanorvitamin D3
(5Z,7E)-(1S,3R)-1,3,21-trihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one
1alpha,21-dihydroxy-20-oxo-22,23,24,25,26,27-hexanorcholecalciferol