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cilofungin

PropertiesImage
MNX_IDMNXM46772 Image of MNXM46772
referencechebi:315019
formulaC49H71N7O17
global charge0
mol weight1030.139
InChIKeyZKZKCEAHVFVZDJ-MTUMARHDSA-N
InChIInChI=1S/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25+,26+,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1
SMILESCCCCCCCCOC1=CC=C(C(=O)N[C@H]2C[C@@H](O)[C@@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)C3=CC=C(O)C=C3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)C=C1
MNX internals
InChI (mnx)InChI=1/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25+,26+,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1 Image of MNXM46772
SMILES (mnx)[CH3:1][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:19][O:73][C:31]1=[CH:18][CH:14]=[C:28]([C:42]([NH:50][C@H:32]2[CH2:21][C@@H:34]([OH:61])[C@@H:45]([OH:68])[N:54]=[C:47]([OH:70])[C@@H:38]3[C@@H:39]([OH:62])[C@@H:24]([CH3:2])[CH2:22][N:56]3[C:49](=[O:72])[C@H:36]([C@@H:26]([CH3:4])[OH:58])[N:52]=[C:46]([OH:69])[C@H:37]([C@@H:41]([C@H:40]([C:27]3=[CH:12][CH:16]=[C:29]([OH:59])[CH:15]=[CH:11]3)[OH:63])[OH:64])[N:53]=[C:44]([OH:67])[C@@H:33]3[CH2:20][C@@H:30]([OH:60])[CH2:23][N:55]3[C:48](=[O:71])[C@H:35]([C@@H:25]([CH3:3])[OH:57])[N:51]=[C:43]2[OH:66])=[O:65])[CH:13]=[CH:17]1
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:315019
chebi:315019
ZKZKCEAHVFVZDJ-MTUMARHDSA-N 		cilofungin
5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-[4-(octyloxy)benzoyl]-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}
LY-121019
LY121019
N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4-(octyloxy)benzamide
cilofungina
cilofungine
cilofunginum

metacyc.compound:CPD-17734
metacycM:CPD-17734
seed.compound:cpd33750
seedM:cpd33750
ZKZKCEAHVFVZDJ-MTUMARHDSA-N 		cilofungin

seedM:M_cpd33750 		secondary/obsolete/fantasy identifier