input word = C00017244

Metabolite InformationStructural formula
Name Galacardin A
Galacardine A
Formula C101H121Cl2N9O46
Mw 2265.67827297
CAS RN 137801-55-9
C_ID C00017244 ,
InChIKey VZHGBVYVAUUUAQ-UHFFFAOYNA-N
InChICode InChI=1S/C101H121Cl2N9O46/c1-32-70(120)48(104)26-60(143-32)154-87-39-11-18-52(47(103)21-39)148-55-23-40-22-54(88(55)158-101-89(79(129)75(125)59(31-116)153-101)155-61-27-49(105)71(121)33(2)144-61)146-42-14-7-36(8-15-42)86(157-100-83(133)78(128)74(124)58(30-115)152-100)68(111-90(135)63(106-4)35-5-12-43(13-6-35)147-97-84(134)80(130)85(34(3)145-97)156-99-82(132)77(127)73(123)57(29-114)151-99)94(139)108-65(38-10-17-53(46(102)20-38)149-98-81(131)76(126)72(122)56(28-113)150-98)91(136)109-66(40)93(138)107-64-37-9-16-50(118)44(19-37)62-45(24-41(117)25-51(62)119)67(96(141)142)110-95(140)69(87)112-92(64)137/h5-25,32-34,48-49,56-61,63-87,89,97-101,106,113-134H,26-31,104-105H2,1-4H3,(H,107,138)(H,108,139)(H,109,136)(H,110,140)(H,111,135)(H,112,137)(H,141,142)/t32-,33+,34-,48-,49-,56-,57+,58+,59-,60+,61+,63-,64+,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76-,77-,78+,79-,80+,81-,82+,83+,84+,85+,86+,87-,89?,97-,98-,99-,100-,101-/m0/s1
SMILES c12cc(cc(c1c1cc([C@@H]3C(=O)N[C@H](C(=O)N[C@H]2C(=O)O)[C@H](c2cc(c(Oc4c(c5cc([C@@H](C(=O)N3)NC(=O)[C@@H](c3ccc(c(c3)Cl)O[C@@H]3[C@H]([C@H]([C@H]([C@@H](O3)CO)O)O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC)c3ccc(cc3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)[C@@H](c3ccc(cc3)O5)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)c4)O[C@H]3[C@H]([C@H]([C@H]([C@@H](O3)CO)O)O)O[C@H]3O[C@@H]([C@@H]([C@H](C3)N)O)C)cc2)Cl)O[C@H]2O[C@H]([C@H]([C@H](C2)N)O)C)ccc1O)O)O
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr Secologanin
Organism
Kingdom Family Species Reference
--Saccharothrix sp. SANK 64289 Ref.
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