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tigecycline

PropertiesImage
MNX_IDMNXM87222 Image of MNXM87222
referencechebi:142708
formulaC29H40N5O8
global charge1
mol weight586.666
InChIKeyFPZLLRFZJZRHSY-HJYUBDRYSA-O
InChIInChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/p+1/t12-,14-,21-,29-/m0/s1
SMILESCN(C)C1=C2C[C@H]3C[C@H]4[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C(O)C(NC(=O)C[NH2+]C(C)(C)C)=C1
MNX internals
InChI (mnx)InChI=1/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 Image of MNXM87222
SMILES (mnx)[CH3:1][C:28]([CH3:2])([CH3:3])[NH:31][CH2:11][C:17](=[N:32][C:15]1=[CH:10][C:16]([N:33]([CH3:4])[CH3:5])=[C:13]2[CH2:8][C@H:12]3[CH2:9][C@H:14]4[C@H:21]([N:34]([CH3:6])[CH3:7])[C:24]([OH:38])=[C:20]([C:27](=[NH:30])[OH:41])[C:26](=[O:40])[C@@:29]4([OH:42])[C:25]([OH:39])=[C:18]3[C:23](=[O:37])[C:19]2=[C:22]1[OH:36])[OH:35]
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
IdentifierDescription

CHEBI:142708
chebi:142708
FPZLLRFZJZRHSY-HJYUBDRYSA-O 		tigecycline
(1S,4aS,11aR,12aS)-8-[2-(tert-butylammonio)acetamido]-3-carbamoyl-10-(dimethylamino)-1-(dimethylammonio)-4a,5,7-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate
tigecycline(1+)

seed.compound:cpd08806
seedM:cpd08806
FPZLLRFZJZRHSY-HJYUBDRYSA-O 		GAR 936
Tigecycline
WAY-GAR-936
tigecycline

kegg.drug:D01079
keggD:D01079
FPZLLRFZJZRHSY-HJYUBDRYSA-N 		Tigecycline (JAN/USP)
ABBR TGC
Tygacil (TN)
hmdb:HMDB0014700
FPZLLRFZJZRHSY-HJYUBDRYSA-N 		Tigecycline
(4S,4AS,5ar,12as)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide
(4S,4aS,5aR,12aS)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
ABBR TGC
GAR 936
GAR-936
GAR-936,tigecycline
Tygacil
WAY-gar-936
tigecycline

kegg.compound:C12012
keggC:C12012
FPZLLRFZJZRHSY-HJYUBDRYSA-N 		Tigecycline
GAR 936
WAY-GAR-936

metacyc.compound:CPD-19260
metacycM:CPD-19260
FPZLLRFZJZRHSY-HJYUBDRYSA-O 		tigecycline

CHEBI:149836
chebi:149836
FPZLLRFZJZRHSY-HJYUBDRYSA-N 		tigecycline
(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide
(4S,4aS,5aR,12aS)-9-[(N-tert-butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

hmdb:HMDB14700
chebi:29696
chebi:473970
keggC:M_C12012
keggD:M_D01079
seedM:M_cpd08806 		secondary/obsolete/fantasy identifier