MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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testololactone

	Properties	Image
MNX_ID	MNXM1052
reference	chebi:18084
formula	C₁₉H₂₆O₃
global charge	0
mol weight	302.414
InChIKey	CNIXJDVUMXTEKX-DZBHQSCQSA-N
InChI	InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
SMILES	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12

MNX internals

InChI (mnx)	InChI=1/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
SMILES (mnx)	[CH3:1][C@:18]12[CH2:9][CH2:7][C:13](=[O:20])[CH:11]=[C:12]1[CH2:3][CH2:4][C@@H:14]1[C@@H:15]2[CH2:8][CH2:10][C@@:19]2([CH3:2])[C@H:16]1[CH2:5][CH2:6][C:17](=[O:21])[O:22]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:18084 chebi:18084 CNIXJDVUMXTEKX-DZBHQSCQSA-N	testololactone (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,9,10,10a,10b,11,12,12a-dodecahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione 17a-oxa-D-homoandrost-4-ene-3,17-dione 3-Oxo-13,17-secoandrost-4-ene-17,13alpha-lactone 3-oxo-13,17-secoandrost-4-eno-17,13-alpha-lactone 3-oxo-13,17-secoandrost-4-eno-17,13alpha-lactone D-homo-17a-oxaandrost-4-ene-3,17-dione Testololactone hydrotestolactone
lipidmaps:LMST02020061 lipidmapsM:LMST02020061 CNIXJDVUMXTEKX-DZBHQSCQSA-N	3-oxo-13,17-secoandrost-4-ene-17,13alpha-lactone O3 ST 19:3
seed.compound:cpd02850 seedM:cpd02850 CNIXJDVUMXTEKX-DZBHQSCQSA-N	Testololactone 17alpha-oxo-D-homoandrost-4-ene-3,17-dione 3-Oxo-13,17-secoandrost-4-ene-17,13alpha-lactone 3-oxo-13,17-secoandrost-4-ene-17,13alpha-lactone D-homo-17alpha-oxaandrost-4-ene-3,17-dione hydrotestolactone testololactone
kegg.compound:C04676 keggC:C04676 CNIXJDVUMXTEKX-DZBHQSCQSA-N	Testololactone 3-Oxo-13,17-secoandrost-4-ene-17,13alpha-lactone
metacyc.compound:TESTOLOLACTONE metacycM:TESTOLOLACTONE CNIXJDVUMXTEKX-DZBHQSCQSA-N	testololactone 17alpha-oxo-D-homoandrost-4-ene-3,17-dione 3-oxo-13,17-secoandrost-4-ene-17,13alpha-lactone D-homo-17alpha-oxaandrost-4-ene-3,17-dione hydrotestolactone
chebi:11866 chebi:15213 chebi:1620 chebi:20148 chebi:26882 keggC:M_C04676 seedM:M_cpd02850	secondary/obsolete/fantasy identifier