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devancoaminyl-vancomycin

MNXM163794 is deprecated and here replaced by MNXM1368151
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368151 Image of MNXM1368151
referencechebi:75953
formulaC59H62Cl2N8O22
global charge0
mol weight1306.085
InChIKeyQCHYVJAUGVHJHX-PZIRYZLHSA-N
InChIInChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1
SMILESC[NH2+][C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C4=C(C(O)=CC(O)=C4)C4=CC3=CC=C4O)[C@H](O)C3=CC=C(OC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=CC2=C4)OC2=C(Cl)C=C(C=C2)[C@H]1O)C(Cl)=C3
MNX internals
InChI (mnx)InChI=1/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1 Image of MNXM1368151
SMILES (mnx)[CH3:1][CH:20]([CH3:2])[CH2:10][C@H:30]([C:52](=[N:68][C@@H:44]1[C@H:46]([OH:75])[C:22]2=[CH:5][CH:8]=[C:34]([C:28]([Cl:60])=[CH:12]2)[O:88][C:36]2=[C:51]([O:91][C@H:59]3[C@H:50]([OH:79])[C@@H:49]([OH:78])[C@H:48]([OH:77])[C@@H:38]([CH2:19][OH:70])[O:90]3)[C:37]3=[CH:15][C:24](=[CH:14]2)[C@H:42]([C:55]([OH:83])=[N:66][C@@H:41]2[C:21]4=[CH:11][C:26](=[C:32]([OH:72])[CH:7]=[CH:4]4)[C:40]4=[C:27]([CH:16]=[C:25]([OH:71])[CH:17]=[C:33]4[OH:73])[C@@H:43]([C:58](=[O:86])[OH:87])[N:67]=[C:57]([OH:85])[C@H:45]([C@H:47]([OH:76])[C:23]4=[CH:6][CH:9]=[C:35]([C:29]([Cl:61])=[CH:13]4)[O:89]3)[N:69]=[C:54]2[OH:82])[N:65]=[C:53]([OH:81])[C@H:31]([CH2:18][C:39](=[NH:62])[OH:74])[N:64]=[C:56]1[OH:84])[OH:80])[NH:63][CH3:3]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:75953
chebi:75953
QCHYVJAUGVHJHX-PZIRYZLHSA-N 		devancoaminyl-vancomycin
devancoaminyl vancomycin zwitterion
vancomycin pseudoaglycone

kegg.compound:C20720
keggC:C20720
QCHYVJAUGVHJHX-PZIRYZLHSA-N 		Desvancosaminyl-vancomycin
Devancosaminyl-vancomycin
Vancomycin pseudoaglycone

CHEBI:47395
chebi:47395
QCHYVJAUGVHJHX-PZIRYZLHSA-N 		devancoaminyl vancomycin
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
Desvancosaminyl Vancomycin
pseudovancomycin
vancomycin pseudoaglycone

keggC:M_C20720 		secondary/obsolete/fantasy identifier