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anidulafungin

MNXM42135 is deprecated and here replaced by MNXM1103426
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1103426 Image of MNXM1103426
referencechebi:55346
formulaC58H73N7O17
global charge0
mol weight1140.254
InChIKeyJHVAMHSQVVQIOT-MFAJLEFUSA-N
InChIInChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1
SMILESCCCCCOC1=CC=C(C2=CC=C(C3=CC=C(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)C5=CC=C(O)C=C5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)C=C3)C=C2)C=C1
MNX internals
InChI (mnx)InChI=1/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1 Image of MNXM1103426
SMILES (mnx)[CH3:1][CH2:5][CH2:6][CH2:7][CH2:24][O:82][C:40]1=[CH:23][CH:19]=[C:35]([C:33]2=[CH:11][CH:9]=[C:32]([C:34]3=[CH:13][CH:15]=[C:37]([C:51]([NH:59][C@H:41]4[CH2:26][C@@H:43]([OH:70])[C@@H:54]([OH:77])[N:63]=[C:56]([OH:79])[C@@H:47]5[C@@H:48]([OH:71])[C@@H:29]([CH3:2])[CH2:27][N:65]5[C:58](=[O:81])[C@H:45]([C@@H:31]([CH3:4])[OH:67])[N:61]=[C:55]([OH:78])[C@H:46]([C@@H:50]([C@H:49]([C:36]5=[CH:17][CH:21]=[C:38]([OH:68])[CH:20]=[CH:16]5)[OH:72])[OH:73])[N:62]=[C:53]([OH:76])[C@@H:42]5[CH2:25][C@@H:39]([OH:69])[CH2:28][N:64]5[C:57](=[O:80])[C@H:44]([C@@H:30]([CH3:3])[OH:66])[N:60]=[C:52]4[OH:75])=[O:74])[CH:14]=[CH:12]3)[CH:8]=[CH:10]2)[CH:18]=[CH:22]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:55346
chebi:55346
JHVAMHSQVVQIOT-MFAJLEFUSA-N 		anidulafungin
Eraxis
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''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide
anidulafungina
anidulafungine
anidulafunginum

kegg.drug:D03211
keggD:D03211
JHVAMHSQVVQIOT-MFAJLEFUSA-N 		Anidulafungin (USAN)
ABBR AFG
Eraxis (TN)
hmdb:HMDB0014506
JHVAMHSQVVQIOT-MFAJLEFUSA-N 		Anidulafungin
1-((4R,5R)-4,5-Dihydroxy-N2-((4''-(pentyloxy)(1,1':4',1''-terphenyl)-4-yl)carbonyl)-L-ornithine)-echinocandin b
Anidulafungina
Anidulafungine
Anidulafunginum
Eraxis
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosan-18-yl]-4-{4-[4-(pentyloxy)phenyl]phenyl}benzamide
anidulafungin

metacyc.compound:CPD-17735
metacycM:CPD-17735
seed.compound:cpd35104
seedM:cpd35104
JHVAMHSQVVQIOT-MFAJLEFUSA-N 		anidulafungin

hmdb:HMDB14506
keggD:M_D03211
seedM:M_cpd35104 		secondary/obsolete/fantasy identifier