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1-deoxypentalenate

PropertiesImage
MNX_IDMNXM7995 Image of MNXM7995
referencechebi:68650
formulaC15H21O2
global charge-1
mol weight233.331
InChIKeyDCFDRCCHOOORSB-DSKWVYQCSA-M
InChIInChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15-/m1/s1
SMILESC[C@@H]1CC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@@]132
MNX internals
InChI (mnx)InChI=1/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m1/s1 Image of MNXM7995
SMILES (mnx)[CH3:1][C@@H:9]1[CH2:4][CH2:5][C@H:12]2[C:11]([C:13](=[O:16])[OH:17])=[CH:6][C@@H:10]3[CH2:7][C:14]([CH3:2])([CH3:3])[CH2:8][C@@:15]132
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)10
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:68650
chebi:68650
DCFDRCCHOOORSB-DSKWVYQCSA-M 		1-deoxypentalenate
(1R,3aR,5aS,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate

CHEBI:181927
chebi:181927
DCFDRCCHOOORSB-QCMHXBKZSA-N 		(2R,5R,8S)-2,10,10-Trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
(2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid

seed.compound:cpd31086
seedM:cpd31086
kegg.compound:C20404
keggC:C20404
DCFDRCCHOOORSB-QCMHXBKZSA-M
DCFDRCCHOOORSB-QCMHXBKZSA-N 		1-Deoxypentalenate

metacyc.compound:CPD-13618
metacycM:CPD-13618
seed.compound:cpd23962
seedM:cpd23962
DCFDRCCHOOORSB-DSKWVYQCSA-M 		1-deoxypentalenate
1-deoxypentalenic acid

CHEBI:68832
chebi:68832
DCFDRCCHOOORSB-DSKWVYQCSA-N 		1-deoxypentalenic acid
(1R,3aR,5aS,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid

lipidmaps:LMPR0103890004
lipidmapsM:LMPR0103890004
DCFDRCCHOOORSB-DSKWVYQCSA-N 		1-deoxypentalenic acid
1-deoxypentalenic acid

keggC:M_C20404
seedM:M_cpd23962
seedM:M_cpd31086 		secondary/obsolete/fantasy identifier