input word = C00045766

Metabolite InformationStructural formula
Name Chondropsin D
Formula C83H133N3O26
Mw 1587.91773144
CAS RN 374564-50-8
C_ID C00045766 ,
InChIKey WBOYXNHINMBQNA-ASPBQQSCNA-N
InChICode InChI=1S/C83H133N3O26/c1-43(2)68(93)66(84-63(91)35-36-82(15,16)75(100)54(13)76(101)83(17,18)81(108)109-19)72(97)50(9)40-48(7)69(94)45(4)31-33-58(87)52(11)77(102)86-65-55(14)110-80(107)67(74(99)79(105)106)85-62(90)30-28-26-24-22-20-21-23-25-27-29-56-37-44(3)38-57(111-56)41-59(88)51(10)71(96)49(8)39-47(6)70(95)46(5)32-34-61(53(12)73(65)98)112-64(92)42-60(89)78(103)104/h21,23-28,30,32,35-36,39-40,43-45,47,50-61,65-74,76,87-89,93-99,101H,20,22,29,31,33-34,37-38,41-42H2,1-19H3,(H,84,91)(H,85,90)(H,86,102)(H,103,104)(H,105,106)/b23-21+,26-24+,27-25+,30-28+,36-35+,46-32+,48-40+,49-39+/t44-,45+,47+,50+,51+,52+,53-,54+,55-,56-,57+,58+,59+,60-,61-,65+,66+,67-,68+,69+,70+,71-,72-,73+,74+,76-/m1/s1
SMILES N1[C@@H](C(=O)O[C@@H]([C@@H]([C@H]([C@@H]([C@@H](C/C=C(/[C@@H]([C@H](/C=C(/[C@H]([C@H]([C@H](C[C@H]2O[C@H](C/C=C/C=C/CC/C=C/C=C/C1=O)C[C@H](C2)C)O)C)O)\C)C)O)\C)OC(=O)C[C@@H](O)C(=O)O)C)O)NC(=O)[C@H]([C@@H](O)CC[C@@H]([C@H](O)/C(=C/[C@@H]([C@H]([C@H]([C@@H](O)C(C)C)NC(=O)/C=C/C(C(=O)[C@@H]([C@H](C(C(=O)OC)(C)C)O)C)(C)C)O)C)/C)C)C)C)[C@H](O)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction) L-Trp Secologanin
Organism
Kingdom Family Species Reference
--Chondropsis sp. Ref.
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