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5a,11a-dehydrotetracycline

PropertiesImage
MNX_IDMNXM2907 Image of MNXM2907
referencechebi:57522
formulaC22H22N2O8
global charge0
mol weight442.424
InChIKeyDUAVZCXHIINBQU-ILGMQVKHSA-N
InChIInChI=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
SMILESC[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)C1=C(C3=O)C(O)=CC=C1
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM2907
SMILES (mnx)[CH3:1][C@@:21]1([OH:31])[C:8]2=[C:12]([C:11]([OH:25])=[CH:6][CH:4]=[CH:5]2)[C:16](=[O:26])[C:13]2=[C:9]1[CH2:7][C@H:10]1[C@H:15]([N:24]([CH3:2])[CH3:3])[C:17]([OH:27])=[C:14]([C:20](=[NH:23])[OH:30])[C:19](=[O:29])[C@@:22]1([OH:32])[C:18]2=[O:28]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57522
chebi:57522
DUAVZCXHIINBQU-ILGMQVKHSA-N 		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

vmhM:12dhtc
vmhmetabolite:12dhtc
DUAVZCXHIINBQU-ILGMQVKHSA-N 		12-Dehydrotetracycline

seed.compound:cpd02048
seedM:cpd02048
DUAVZCXHIINBQU-ILGMQVKHSA-N 		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
DUAVZCXHIINBQU-ILGMQVKHSA-N 		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
DUAVZCXHIINBQU-ILGMQVKHSA-N 		5a,11a-Dehydrotetracycline
12-Dehydrotetracycline

metacyc.compound:12-DEHYDROTETRACYCLINE
metacycM:12-DEHYDROTETRACYCLINE
DUAVZCXHIINBQU-ILGMQVKHSA-N 		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
vmhM:M_12dhtc 		secondary/obsolete/fantasy identifier