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CDA4b

PropertiesImage
MNX_IDMNXM45246 Image of MNXM45246
referencechebi:200831
formulaC67H80N14O26
global charge0
mol weight1497.449
InChIKeyXBPJBGYZBLYHLT-HFAZLTOXSA-N
InChIInChI=1S/C67H80N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83,93H,4,9,18-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t28-,29-,38-,39+,40+,41+,42+,43+,44?,50+,51+,52-,53-,54+,55?/m1/s1
SMILESCCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@@H]1C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C2=CC=C(O)C=C2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)O[C@@H]1C
MNX internals
InChI (mnx)InChI=1/C67H80N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83,93H,4,9,18-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t28-,29-,38-,39+,40+,41+,42+,43+,44?,50+,51+,52-,53-,54+,55?/m1/s1 Image of MNXM45246
SMILES (mnx)[CH3:1][CH2:4][CH2:9][CH:44]1[CH:55]([C:66](=[N:77][C@@H:43]([CH2:27][OH:82])[C:61](=[N:80][C@H:51]2[C@@H:29]([CH3:3])[O:106][C:67](=[O:105])[C@H:42]([CH2:20][C:32]3=[CH:25][NH:70][C:37]4=[CH:13][CH:8]=[CH:6][CH:11]=[C:35]34)[N:76]=[C:62]([OH:100])[C@H:50]([C@H:28]([CH3:2])[CH2:18][C:46](=[O:85])[OH:86])[N:79]=[C:65]([OH:103])[C@@H:53]([C@@H:54]([C:56](=[NH:68])[OH:94])[OH:93])[N:78]=[C:45]([OH:84])[CH2:26][N:71]=[C:57]([OH:95])[C@H:39]([CH2:21][C:47](=[O:87])[OH:88])[N:75]=[C:64]([OH:102])[C@@H:52]([C:30]3=[CH:15][CH:17]=[C:33]([OH:83])[CH:16]=[CH:14]3)[N:81]=[C:60]([OH:98])[C@H:41]([CH2:23][C:49](=[O:91])[OH:92])[N:73]=[C:59]([OH:97])[C@H:40]([CH2:22][C:48](=[O:89])[OH:90])[N:72]=[C:58]([OH:96])[C@@H:38]([CH2:19][C:31]3=[CH:24][NH:69][C:36]4=[CH:12][CH:7]=[CH:5][CH:10]=[C:34]34)[N:74]=[C:63]2[OH:101])[OH:99])[OH:104])[O:107]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:200831
chebi:200831
XBPJBGYZBLYHLT-HFAZLTOXSA-N 		CDA4b
(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[(2S)-3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid

seed.compound:cpd08817
seedM:cpd08817
XBPJBGYZBLYHLT-WSMHCRMLSA-N 		CDA
Calcium-dependent antibiotic

kegg.compound:C12024
keggC:C12024
XBPJBGYZBLYHLT-WSMHCRMLSA-N 		Calcium-dependent antibiotic
CDA

CHEBI:29548
chebi:29548
XBPJBGYZBLYHLT-WSMHCRMLSA-N 		Streptomyces coelicolor calcium-dependent antibiotic CDA4b
CDA
Calcium-dependent antibiotic

keggC:M_C12024
seedM:M_cpd08817 		secondary/obsolete/fantasy identifier