Search MNXref
 Feedback

chloroorienticin B

MNXM145804 is deprecated and here replaced by MNXM1371148
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371148 Image of MNXM1371148
referencechebi:75963
formulaC66H76Cl2N9O24
global charge1
mol weight1450.279
InChIKeyATHQCOUEZPBNLP-JWYJDYCQSA-O
InChIInChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+1/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,57-,65-,66-/m0/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[C@H]3C[C@](C)([NH3+])[C@@H](O)[C@H](C)O3)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/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1 Image of MNXM1371148
SMILES (mnx)[CH3:1][CH:23]([CH3:2])[CH2:12][C@H:34]([C:58](=[N:76][C@@H:49]1[C@H:51]([OH:83])[C:26]2=[CH:7][CH:10]=[C:38]([C:32]([Cl:67])=[CH:14]2)[O:97][C:40]2=[C:56]([O:101][C@H:65]3[C@H:54]([OH:86])[C@@H:53]([OH:85])[C@H:52]([OH:84])[C@@H:42]([CH2:22][OH:78])[O:99]3)[C:41]3=[CH:17][C:28](=[CH:16]2)[C@H:47]([C:61]([OH:91])=[N:74][C@@H:46]2[C:25]4=[CH:13][C:30](=[C:36]([OH:80])[CH:9]=[CH:6]4)[C:45]4=[C:31]([CH:18]=[C:29]([OH:79])[CH:19]=[C:37]4[OH:81])[C@@H:48]([C:64](=[O:94])[OH:95])[N:75]=[C:63]([OH:93])[C@H:50]([C@H:55]([O:100][C@H:44]4[CH2:21][C@:66]([CH3:4])([NH2:70])[C@@H:57]([OH:87])[C@H:24]([CH3:3])[O:96]4)[C:27]4=[CH:8][CH:11]=[C:39]([C:33]([Cl:68])=[CH:15]4)[O:98]3)[N:77]=[C:60]2[OH:90])[N:73]=[C:59]([OH:89])[C@H:35]([CH2:20][C:43](=[NH:69])[OH:82])[N:72]=[C:62]1[OH:92])[OH:88])[NH:71][CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:75963
chebi:75963
ATHQCOUEZPBNLP-JWYJDYCQSA-O 		chloroorienticin B
chloroorienticin B(1+)

kegg.compound:C20721
keggC:C20721
ATHQCOUEZPBNLP-JWYJDYCQSA-N 		Chloroorienticin B

CHEBI:76058
chebi:76058
ATHQCOUEZPBNLP-JWYJDYCQSA-N 		chloroorienticin B
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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

keggC:M_C20721 		secondary/obsolete/fantasy identifier