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

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testolate

	Properties	Image
MNX_ID	MNXM4840
reference	chebi:58177
formula	C₁₉H₂₇O₄
global charge	-1
mol weight	319.421
InChIKey	KMUJXIPRPXRPTP-DZBHQSCQSA-M
InChI	InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1
SMILES	C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]1CCC(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/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]([CH3:2])([OH:23])[C@H:16]1[CH2:5][CH2:6][C:17](=[O:21])[OH:22]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58177 chebi:58177 KMUJXIPRPXRPTP-DZBHQSCQSA-M	testolate 13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oate testolate anion testolate(1-)
kegg.compound:C01618 keggC:C01618 KMUJXIPRPXRPTP-DZBHQSCQSA-N	Testolate
seed.compound:cpd01136 seedM:cpd01136 KMUJXIPRPXRPTP-DZBHQSCQSA-M	Testolate 13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oate testolate
metacyc.compound:TESTOLATE metacycM:TESTOLATE KMUJXIPRPXRPTP-DZBHQSCQSA-M	testolate 13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oate
lipidmaps:LMST02020081 lipidmapsM:LMST02020081 KMUJXIPRPXRPTP-DZBHQSCQSA-N	testolic acid 13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oic acid O4 ST 19:2 Testolate testolic acid
CHEBI:17525 chebi:17525 KMUJXIPRPXRPTP-DZBHQSCQSA-N	testolic acid 13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oic acid Testolate
chebi:15212 chebi:26881 chebi:9459 keggC:M_C01618 seedM:M_cpd01136	secondary/obsolete/fantasy identifier