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cholest-1,4-dien-3-one

PropertiesImage
MNX_IDMNXM16678 Image of MNXM16678
referencechebi:157654
formulaC27H42O
global charge0
mol weight382.632
InChIKeyAARSTNLEOKIRTL-GYKMGIIDSA-N
InChIInChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13,15,17-19,22-25H,6-12,14,16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13,15,17-19,22-25H,6-12,14,16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 Image of MNXM16678
SMILES (mnx)[CH3:1][CH:18]([CH3:2])[CH2:7][CH2:6][CH2:8][C@@H:19]([CH3:3])[C@H:23]1[CH2:11][CH2:12][C@H:24]2[C@@H:22]3[CH2:10][CH2:9][C:20]4=[CH:17][C:21](=[O:28])[CH:13]=[CH:15][C@:26]4([CH3:4])[C@H:25]3[CH2:14][CH2:16][C@:27]12[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:157654
chebi:157654
AARSTNLEOKIRTL-GYKMGIIDSA-N 		cholest-1,4-dien-3-one

lipidmaps:LMST01010353
lipidmapsM:LMST01010353
AARSTNLEOKIRTL-GYKMGIIDSA-N 		1,4-cholestadienone
1,4-cholestadien-3-one
Cholesta-1,4-dien-3-one
O
ST 27:3

seed.compound:cpd23990
seedM:cpd23990
AARSTNLEOKIRTL-GYKMGIIDSA-N 		cholest-dien-3-one

metacyc.compound:CPD-13679
metacycM:CPD-13679
AARSTNLEOKIRTL-GYKMGIIDSA-N 		cholesta-1,4-dien-3-one
cholest-dien-3-one

seedM:M_cpd23990 		secondary/obsolete/fantasy identifier