input word = C00043985

Metabolite InformationStructural formula
Name Tolaasin B
(-)-Tolaasin B
Formula C93H161N21O25
Mw 1972.19724985
CAS RN 709014-54-0
C_ID C00043985 ,
InChIKey CUZXLJGPMDNJSI-MQJAHZJDNA-N
InChICode InChI=1S/C93H161N21O25/c1-21-25-29-55(118)43-69(120)97-57(24-4)92(137)114-38-28-31-67(114)85(130)106-65(44-116)83(128)104-63(41-47(7)8)81(126)109-71(50(13)14)88(133)107-66(45-117)84(129)105-64(42-48(9)10)82(127)110-73(52(17)18)89(134)111-72(51(15)16)87(132)100-58(32-33-68(96)119)77(122)103-62(40-46(5)6)80(125)108-70(49(11)12)86(131)98-56(23-3)76(121)113-75-54(20)139-93(138)61(30-26-27-36-94)102-78(123)59(34-37-95)99-79(124)60(35-39-115)101-90(135)74(53(19)22-2)112-91(75)136/h23-24,46-55,58-67,70-75,115-118H,21-22,25-45,94-95H2,1-20H3,(H2,96,119)(H,97,120)(H,98,131)(H,99,124)(H,100,132)(H,101,135)(H,102,123)(H,103,122)(H,104,128)(H,105,129)(H,106,130)(H,107,133)(H,108,125)(H,109,126)(H,110,127)(H,111,134)(H,112,136)(H,113,121)/b56-23-,57-24-/t53-,54+,55-,58+,59+,60-,61+,62+,63-,64+,65+,66-,67-,70-,71+,72+,73-,74-,75-/m0/s1
SMILES C1(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H]1[C@@H](C)CC)NC(=O)/C(=C/C)/NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)/C(=C/C)/NC(=O)C[C@H](CCCC)O)C)CCCCN)CCN)CCO
Start Substs in Alk. Biosynthesis (Prediction) L-Pro L-Lys L-Arg L-Ala
Organism
Kingdom Family Species Reference
BacteriaPseudomonadaceaePseudomonas tolaasii Ref.
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