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desulfo-A47934

MNXM146376 is deprecated and here replaced by MNXM728816
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM728816 Image of MNXM728816
referencechebi:76894
formulaC58H43Cl3N7O18
global charge-1
mol weight1232.372
InChIKeyKJTFTWQSEBLIPM-RIZHWKQXSA-M
InChIInChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/p-1/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1
SMILES[NH3+][C@H]1C(=O)N[C@H]2CC3=CC=C(OC4=CC5=CC(=C4[O-])OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC2=O)C2=CC(O)=CC(=C2)OC2=C(O)C=CC1=C2)C1=CC(Cl)=C(O)C(=C1)C1=C(O)C=C(O)C=C1[C@H](C(=O)[O-])NC4=O)C(Cl)=C3
MNX internals
InChI (mnx)InChI=1/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1 Image of MNXM728816
SMILES (mnx)[CH:1]1=[CH:5][C:37]2=[C:31]([Cl:59])[CH:7]=[C:20]1[CH2:8][C@H:34]1[C:52]([OH:76])=[N:64][C@@H:44]([C:23]3=[CH:9][C:26]([OH:69])=[CH:17][C:28](=[CH:10]3)[O:84][C:39]3=[CH:14][C:21](=[CH:2][CH:4]=[C:35]3[OH:71])[C@@H:43]([NH2:62])[C:53]([OH:77])=[N:63]1)[C:54]([OH:78])=[N:66][C@@H:46]1[C:25]3=[CH:15][C:40](=[C:51]([OH:75])[C:41](=[CH:16]3)[O:86][C:38]3=[CH:6][CH:3]=[C:22]([CH:12]=[C:32]3[Cl:60])[C@@H:49]([OH:73])[C@H:48]3[C:57]([OH:81])=[N:67][C@@H:47]([C:58](=[O:82])[OH:83])[C:29]4=[C:42]([C:30]5=[C:50]([OH:74])[C:33]([Cl:61])=[CH:13][C:24](=[CH:11]5)[C@H:45]([C:56]([OH:80])=[N:68]3)[N:65]=[C:55]1[OH:79])[C:36]([OH:72])=[CH:19][C:27]([OH:70])=[CH:18]4)[O:85]2
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:76894
chebi:76894
KJTFTWQSEBLIPM-RIZHWKQXSA-M 		desulfo-A47934
7-demethyl-64-O-demethyl-19-deoxy-22,31,45-trichlororistomycin A aglycone
A41030A(1-)

CHEBI:77036
chebi:77036
KJTFTWQSEBLIPM-RIZHWKQXSA-N 		A41030A
(1S,2R,19S,22R,34S,37R,40R,52R)-22-amino-5,15,43-trichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2(3,6).2(14,17).2(19,34).1(8,12).1(23,27).1(29,33).1(41,45).0(10,37).0(46,51)]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid
7-Demethyl-64-O-demethyl-19-deoxy-22,31,45-trichlororistomycin A aglycone
Antibiotic A 41030A
desulfo-A47394