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A47934

MNXM39859 is deprecated and here replaced by MNXM1371661
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371661 Image of MNXM1371661
referencemetacycM:CPD-15750
formulaC58H43Cl3N7O21S
global charge-1
mol weight1312.436
InChIKeyHRGFAEUWEMDRRZ-QNWDDCRBSA-M
InChIInChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-1/t34-,43+,44+,45-,46-,47+,48+,49-/m1/s1
SMILES[NH3+][C@@H]1C(=O)N[C@@H]2CC3=CC=C(OC4=CC5=CC(=C4O)OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC2=O)C2=CC(O)=CC(=C2)OC2=C(OS(=O)(=O)[O-])C=CC1=C2)C1=CC(Cl)=C(O)C(=C1)C1=C(C=C(O)C=C1O)[C@@H](C(=O)[O-])NC4=O)C(Cl)=C3
MNX internals
InChI (mnx)InChI=1/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/t34-,43+,44+,45-,46-,47+,48+,49-/m1/s1 Image of MNXM1371661
SMILES (mnx)[CH:1]1=[CH:4][C:36]2=[C:31]([Cl:59])[CH:7]=[C:20]1[CH2:8][C@@H:34]1[C:52]([OH:75])=[N:64][C@@H:44]([C:23]3=[CH:9][C:26]([OH:69])=[CH:17][C:28](=[CH:10]3)[O:86][C:39]3=[CH:14][C:21](=[CH:2][CH:6]=[C:38]3[O:89][S:90]([OH:83])(=[O:84])=[O:85])[C@H:43]([NH2:62])[C:53]([OH:76])=[N:63]1)[C:54]([OH:77])=[N:66][C@@H:46]1[C:25]3=[CH:15][C:40](=[C:51]([OH:74])[C:41](=[CH:16]3)[O:88][C:37]3=[CH:5][CH:3]=[C:22]([CH:12]=[C:32]3[Cl:60])[C@@H:49]([OH:72])[C@H:48]3[C:57]([OH:80])=[N:67][C@H:47]([C:58](=[O:81])[OH:82])[C:29]4=[C:42]([C:30]5=[C:50]([OH:73])[C:33]([Cl:61])=[CH:13][C:24](=[CH:11]5)[C@H:45]([C:56]([OH:79])=[N:68]3)[N:65]=[C:55]1[OH:78])[C:35]([OH:71])=[CH:19][C:27]([OH:70])=[CH:18]4)[O:87]2
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

metacyc.compound:CPD-15750
metacycM:CPD-15750
HRGFAEUWEMDRRZ-QNWDDCRBSA-M 		A47934