input word = C00056601

Metabolite InformationStructural formula
Name MCTI I
Formula C137H225N47O40S7
Mw 3392.50619053
CAS RN 119674-15-6
C_ID C00056601
InChIKey OSRFBTHXZKJCLF-HODQJJBSSA-N
InChICode InChI=1S/C137H225N47O40S7/c1-9-68(5)105(181-119(210)78(31-21-46-153-137(147)148)169-129(220)96-33-23-48-184(96)133(224)93(64-229)179-115(206)77(30-20-45-152-136(145)146)163-113(204)75(28-18-43-150-134(141)142)164-116(207)79-35-38-98(187)159-79)130(221)173-83(50-67(3)4)120(211)165-73(26-14-16-41-138)112(203)167-81(34-37-97(140)186)118(209)176-90(61-226)125(216)166-74(27-15-17-42-139)111(202)162-76(29-19-44-151-135(143)144)114(205)171-86(53-102(192)193)122(213)174-88(59-185)124(215)172-87(54-103(194)195)123(214)180-94(65-230)132(223)183-47-22-32-95(183)128(219)155-57-99(188)160-80(36-39-101(190)191)117(208)177-92(63-228)127(218)182-106(69(6)10-2)131(222)178-91(62-227)126(217)168-82(40-49-231-8)110(201)158-70(7)107(198)170-85(52-72-55-149-66-157-72)108(199)154-56-100(189)161-84(51-71-24-12-11-13-25-71)121(212)175-89(60-225)109(200)156-58-104(196)197/h11-13,24-25,55,66-70,73-96,105-106,185,225-230H,9-10,14-23,26-54,56-65,138-139H2,1-8H3,(H2,140,186)(H,149,157)(H,154,199)(H,155,219)(H,156,200)(H,158,201)(H,159,187)(H,160,188)(H,161,189)(H,162,202)(H,163,204)(H,164,207)(H,165,211)(H,166,216)(H,167,203)(H,168,217)(H,169,220)(H,170,198)(H,171,205)(H,172,215)(H,173,221)(H,174,213)(H,175,212)(H,176,209)(H,177,208)(H,178,222)(H,179,206)(H,180,214)(H,181,210)(H,182,218)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H4,141,142,150)(H4,143,144,151)(H4,145,146,152)(H4,147,148,153)/t68-,69-,70-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,105-,106-/m0/s1
SMILES O=C([C@H](CCC1)N1C([C@H](CS)NC([C@H](CCCNC(N)=N)NC([C@H](CCCNC(N)=N)NC([C@H](CC2)NC2=O)=O)=O)=O)=O)N[C@@H](CCCNC(N)=N)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H](CCC(N)=O)C(N[C@@H](CS)C(N[C@@H](CCCCN)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC(O)=O)C(N[C@@H](CO)C(N[C@@H](CC(O)=O)C(N[C@@H](CS)C(N(CCC3)[C@@H]3C(NCC(N[C@@H](CCC(O)=O)C(N[C@@H](CS)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CS)C(N[C@@H](CCSC)C(N[C@@H](C)C(N[C@H](C(NCC(N[C@H](C(N[C@@H](CS)C(NCC(O)=O)=O)=O)CC4=CC=CC=C4)=O)=O)CC5=CN=CN5)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCucurbitaceaeMomordica charantia Ref.
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