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

Properties

Image

Occurences in reactions

MNX_ID

MNXM33860

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₂₁H₃₀O₄

charge

mass

346.21441

reference

chebi:173054

InChIKey

IVRNANCGXNJMDD-ACYBWTRDSA-N

InChI

InChI=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

SMILES

C=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

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:173054 chebi:173054	(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	1alpha,21-dihydroxy-20-oxo-22,23,24,25,26,27-hexanorvitamin D3 / 1alpha,21-dihydroxy-20-oxo-22,23,24,25,26,27-hexanorcholecalciferol (5Z,7E)-(1S,3R)-1,3,21-trihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one