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5a,11a-dehydrotetracycline

Properties

Image

Occurences in reactions

MNX_ID

MNXM2907

	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	0

formula

C₂₂H₂₂N₂O₈

charge

mass

442.13762

reference

chebi:57522

InChIKey

DUAVZCXHIINBQU-ILGMQVKHSA-N

InChI

InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1

SMILES

C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(C[C@@H]12)[C@](C)(O)c1cccc(O)c1C3=O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57522 chebi:57522	5a,11a-dehydrotetracycline (1S,4aS,11S,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,7,11-trihydroxy-11-methyl-4,5,6-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracen-2-olate 12-dehydrotetracycline zwitterion
seed.compound:cpd02048 seedM:cpd02048	12-Dehydrotetracycline (4S,4aS,6S,12aS)-4-dimethylamino-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide 1-dimethylamino-2,4alpha,7,11-tetrahydroxy-11-methyl-4,5,6-trioxo- 4alpha,11,12,12alpha-tetrahydro-1H-tetracene-3-carboxamide 12-dehydrotetracycline 5a,11a-Dehydrotetracycline 5a,11a-dehydrotetracycline
CHEBI:15808 chebi:15808	12-dehydrotetracycline (4S,4aS,6S,12aS)-4-dimethylamino-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide 12-Dehydrotetracycline
kegg.compound:C03206 keggC:C03206	5a,11a-Dehydrotetracycline 12-Dehydrotetracycline
metacyc.compound:12-DEHYDROTETRACYCLINE metacycM:12-DEHYDROTETRACYCLINE	5a,11a-dehydrotetracycline (4S,4aS,6S,12aS)-4-dimethylamino-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide 1-dimethylamino-2,4alpha,7,11-tetrahydroxy-11-methyl-4,5,6-trioxo- 4alpha,11,12,12alpha-tetrahydro-1H-tetracene-3-carboxamide 12-dehydrotetracycline
chebi:11316 chebi:19136 chebi:739 keggC:M_C03206 seedM:M_cpd02048	secondary/obsolete/fantasy identifier