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curamycin A

PropertiesImage
MNX_IDMNXM124005 Image of MNXM124005
referencechebi:71987
formulaC59H84Cl2O32
global charge0
mol weight1376.195
InChIKeyVVIAOPGTVSECTI-QPNFVAJLSA-N
InChIInChI=1S/C59H84Cl2O32/c1-20-34(45(73-12)36(61)37(66)35(20)60)52(69)85-40-21(2)78-32(14-28(40)64)83-41-23(4)88-57(15-29(41)65)92-49-24(5)79-33(16-56(49,9)93-57)84-46-39(68)53(80-22(3)42(46)72-11)86-43-30(17-71-10)82-55(47(74-13)38(43)67)87-54-48(81-27(8)63)44-31(18-75-54)90-59(91-44)51-50(76-19-77-51)58(70,25(6)62)26(7)89-59/h21-24,26,28-33,38-44,46-51,53-55,64-68,70H,14-19H2,1-13H3/t21-,22-,23-,24-,26-,28-,29-,30-,31+,32+,33+,38+,39-,40-,41-,42+,43-,44-,46-,47+,48-,49-,50-,51-,53+,54+,55+,56-,57-,58+,59-/m1/s1
SMILESCOC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(C)=O)O[C@H](C)[C@@](O)(C(C)=O)[C@@H]2OCO[C@H]24)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)O[C@@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)C6=C(C)C(Cl)=C(O)C(Cl)=C6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C59H84Cl2O32/c1-20-34(45(73-12)36(61)37(66)35(20)60)52(69)85-40-21(2)78-32(14-28(40)64)83-41-23(4)88-57(15-29(41)65)92-49-24(5)79-33(16-56(49,9)93-57)84-46-39(68)53(80-22(3)42(46)72-11)86-43-30(17-71-10)82-55(47(74-13)38(43)67)87-54-48(81-27(8)63)44-31(18-75-54)90-59(91-44)51-50(76-19-77-51)58(70,25(6)62)26(7)89-59/h21-24,26,28-33,38-44,46-51,53-55,64-68,70H,14-19H2,1-13H3/t21-,22-,23-,24-,26-,28-,29-,30-,31+,32+,33+,38+,39-,40-,41-,42+,43-,44-,46-,47+,48-,49-,50-,51-,53+,54+,55+,56-,57-,58+,59-/m1/s1 Image of MNXM124005
SMILES (mnx)[CH3:1][C:20]1=[C:34]([C:52](=[O:69])[O:85][C@@H:40]2[C@@H:21]([CH3:2])[O:78][C@@H:32]([O:83][C@@H:41]3[C@@H:23]([CH3:4])[O:88][C@:57]4([CH2:15][C@H:29]3[OH:65])[O:92][C@@H:49]3[C@@H:24]([CH3:5])[O:79][C@@H:33]([O:84][C@@H:46]5[C@@H:39]([OH:68])[C@H:53]([O:86][C@@H:43]6[C@@H:30]([CH2:17][O:71][CH3:10])[O:82][C@@H:55]([O:87][C@H:54]7[C@H:48]([O:81][C:27]([CH3:8])=[O:63])[C@H:44]8[C@H:31]([CH2:18][O:75]7)[O:90][C@:59]7([C@H:51]9[C@H:50]([C@@:58]([C:25]([CH3:6])=[O:62])([OH:70])[C@@H:26]([CH3:7])[O:89]7)[O:76][CH2:19][O:77]9)[O:91]8)[C@@H:47]([O:74][CH3:13])[C@H:38]6[OH:67])[O:80][C@H:22]([CH3:3])[C@@H:42]5[O:72][CH3:11])[CH2:16][C@@:56]3([CH3:9])[O:93]4)[CH2:14][C@H:28]2[OH:64])[C:45]([O:73][CH3:12])=[C:36]([Cl:61])[C:37]([OH:66])=[C:35]1[Cl:60]
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:71987
chebi:71987
VVIAOPGTVSECTI-QPNFVAJLSA-N 		curamycin A
(2R,3S,4R,6S)-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-{[(2R,3aS,3a'R,6S,6'R,7R,7'S,7aR,7a'R)-7-acetoxy-7'-acetyl-7'-hydroxy-6'-methyloctahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy}-4-hydroxy-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyltetrahydro-2H-pyran-4-yl]oxy}-4'-hydroxy-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate
O-(1R)-4-C-acetyl-6-deoxy-2,3-O-methylene-D-galactopyranosylidene-(1-3-4)-2-O-acetyl-alpha-L-lyxopyranosyl O-2,6-dideoxy-4-O-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyl)-beta-D-arabino-hexopyranosyl-(1-4)-O-2,6-dideoxy-D-arabino-hexopyranosylidene-(1-3-4)-O-2,6-dideoxy-3-C-methyl-beta-D-arabino-hexopyranosyl-(1-3)-O-6-deoxy-4-O-methyl-beta-D-galactopyranosyl-(1-4)-2,6-di-O-methyl-beta-D-mannopyranoside
UNII-09Q4B44I8C