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

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Cortolone

	Properties	Image
MNX_ID	MNXM1103509
reference	chebi:3899
formula	C₂₁H₃₄O₅
global charge	0
mol weight	366.498
InChIKey	JXCOSKURGJMQSG-AZQJGLEESA-N
InChI	InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1
SMILES	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO

MNX internals

InChI (mnx)	InChI=1/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1
SMILES (mnx)	[CH3:1][C@:19]12[CH2:7][CH2:5][C@@H:13]([OH:23])[CH2:9][C@H:12]1[CH2:3][CH2:4][C@H:14]1[C@@H:15]3[CH2:6][CH2:8][C@@:21]([C@H:17]([CH2:11][OH:22])[OH:25])([OH:26])[C@@:20]3([CH3:2])[CH2:10][C:16](=[O:24])[C@@H:18]12

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:3899 chebi:3899 JXCOSKURGJMQSG-AZQJGLEESA-N	Cortolone (1S,2S,5R,7R,10S,11S,14R,15S)-14-[(1S)-1,2-dihydroxyethyl]-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one 20alpha-Cortolone 5a,17,20a,21-Tetrol-11-one Cortolon a-Cortolone alpha-Cortolone
hmdb:HMDB0003128 JXCOSKURGJMQSG-AZQJGLEESA-N	Cortolone (1S,2S,5R,7R,10S,11S,14R,15S)-14-[(1S)-1,2-dihydroxyethyl]-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one 20alpha-Cortolone 5a,17,20a,21-Tetrol-11-one Cortolon Cortolone, (3alpha,5alpha,20S)-isomer Cortolone, (3alpha,5beta,20R)-isomer a-Cortolone alpha-Cortolone alpha-cortolone
seed.compound:cpd03262 seedM:cpd03262 JXCOSKURGJMQSG-BIGUCYEBSA-N	Cortolone 3 alpha,17 alpha,20 alpha,21-tetrahydroxy-5 beta- pregnan-11-one cortolone
kegg.compound:C05481 keggC:C05481 JXCOSKURGJMQSG-AZQJGLEESA-N	Cortolone 3alpha,17alpha,20alpha,21-Tetrahydroxy-5beta-pregnan-11-one
lipidmaps:LMST02030227 lipidmapsM:LMST02030227 JXCOSKURGJMQSG-AZQJGLEESA-N	alpha-Cortolone 5beta-11-oxo-pregnane-3alpha,11beta,17,20S,21-tetrol Cortolone O5 ST 21:1
metacyc.compound:CORTOLONE metacycM:CORTOLONE JXCOSKURGJMQSG-BIGUCYEBSA-N	cortolone 3 alpha,17 alpha,20 alpha,21-tetrahydroxy-5 beta- pregnan-11-one
hmdb:HMDB03128 keggC:M_C05481 seedM:M_cpd03262	secondary/obsolete/fantasy identifier