input word = C00030078

Metabolite InformationStructural formula
Name Cymbidine A
(-)-Cymbidine A
Formula C39H63N7O20
Mw 949.41278751
CAS RN 947137-33-9
C_ID C00030078 ,
InChIKey XDNIIFNXNXDUJI-ZUFUUVFWNA-N
InChICode InChI=1S/C39H63N7O20/c1-14(2)25(34(55)45-21(37(60)61)10-11-24(50)44-20(9-7-8-19(40)36(58)59)33(54)41-15(3)35(56)57)46-32(53)16(4)63-31-27(43-18(6)49)38-62-13-23(65-38)30(31)66-39-26(42-17(5)48)29(52)28(51)22(12-47)64-39/h14-16,19-23,25-31,38-39,47,51-52H,7-13,40H2,1-6H3,(H,41,54)(H,42,48)(H,43,49)(H,44,50)(H,45,55)(H,46,53)(H,56,57)(H,58,59)(H,60,61)/t15-,16-,19-,20+,21-,22-,23+,25+,26-,27-,28-,29-,30-,31-,38+,39+/m1/s1
SMILES C1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H]1O2)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)O[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@@H](C(=O)O)C)C(=O)O)C)NC(=O)C
Start Substs in Alk. Biosynthesis (Prediction) L-Pro L-Lys L-Arg L-Ala
Organism
Kingdom Family Species Reference
PlantaeOrchidaceaeCymbidium goeringii Ref.
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