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3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate

PropertiesImage
MNX_IDMNXM5033 Image of MNXM5033
referencechebi:63692
formulaC13H17O4
global charge-1
mol weight237.275
InChIKeyPCCFNLPWOFTZPJ-RVBZMBCESA-M
InChIInChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1
SMILESC[C@]12CCC(=O)[C@@H](CCC(=O)[O-])[C@@H]1CCC2=O
MNX internals
InChI (mnx)InChI=1/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/t8-,9-,13-/m0/s1 Image of MNXM5033
SMILES (mnx)[CH3:1][C@:13]12[CH2:7][CH2:6][C:10](=[O:14])[C@@H:8]([CH2:2][CH2:5][C:12](=[O:16])[OH:17])[C@@H:9]1[CH2:3][CH2:4][C:11]2=[O:15]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:63692
chebi:63692
PCCFNLPWOFTZPJ-RVBZMBCESA-M 		3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate(1-)

seed.compound:cpd21432
seedM:cpd21432
PCCFNLPWOFTZPJ-RVBZMBCESA-M 		3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate
9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid
DOHNAA
HIP

kegg.compound:C20199
keggC:C20199
PCCFNLPWOFTZPJ-RVBZMBCESA-N 		3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate
9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid
DOHNAA
HIP

SLM:000389888
slm:000389888
PCCFNLPWOFTZPJ-RVBZMBCESA-M 		3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate

metacyc.compound:CPD-13711
metacycM:CPD-13711
PCCFNLPWOFTZPJ-RVBZMBCESA-M 		3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate
3aalpha-H-4alpha(3'-propanoate)-7abeta-methylhexahydro-1,5-indane-dione
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid
HIP

envipath:...adee43e9362b
envipathM:...adee43e9362b
PCCFNLPWOFTZPJ-RVBZMBCESA-M 		9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate

sabiork.compound:31144
sabiorkM:31144
PCCFNLPWOFTZPJ-RVBZMBCESA-N 		9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid
DOHNAA

CHEBI:63741
chebi:63741
PCCFNLPWOFTZPJ-RVBZMBCESA-N 		9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanoic acid

keggC:M_C20199
seedM:M_cpd21432 		secondary/obsolete/fantasy identifier