input word = C00055474

Metabolite InformationStructural formula
Name CSTI IV
Formula C142H225N39O41S9
Mw 3420.42065455
CAS RN 95599-31-8
C_ID C00055474
InChIKey KJOUANCBXVMQML-NXDITYDZSA-N
InChICode InChI=1S/C142H231N39O41S9/c1-16-74(11)112(138(219)162-85(35-37-107(187)188)119(200)164-90(52-76-30-32-79(183)33-31-76)125(206)172-97(62-223)115(196)152-60-110(193)194)179-129(210)92(54-78-58-149-69-154-78)166-118(199)84(34-36-106(185)186)159-123(204)88(49-70(3)4)163-132(213)101(66-227)175-137(218)111(73(9)10)177-134(215)98(63-224)155-105(184)59-151-135(216)103-28-23-44-180(103)140(221)95(51-72(7)8)170-133(214)100(65-226)174-128(209)94(56-109(191)192)168-130(211)96(61-182)171-127(208)93(55-108(189)190)167-126(207)91(53-77-57-148-68-153-77)165-116(197)81(25-18-20-41-143)158-131(212)99(64-225)173-117(198)82(26-19-21-42-144)157-120(201)87(40-48-231-15)160-124(205)89(50-71(5)6)169-139(220)113(75(12)17-2)178-122(203)83(27-22-43-150-142(146)147)161-136(217)104-29-24-45-181(104)141(222)102(67-228)176-121(202)86(39-47-230-14)156-114(195)80(145)38-46-229-13/h30-33,57-58,68-75,80-104,111-113,182-183,223-228H,16-29,34-56,59-67,143-145H2,1-15H3,(H,148,153)(H,149,154)(H,151,216)(H,152,196)(H,155,184)(H,156,195)(H,157,201)(H,158,212)(H,159,204)(H,160,205)(H,161,217)(H,162,219)(H,163,213)(H,164,200)(H,165,197)(H,166,199)(H,167,207)(H,168,211)(H,169,220)(H,170,214)(H,171,208)(H,172,206)(H,173,198)(H,174,209)(H,175,218)(H,176,202)(H,177,215)(H,178,203)(H,179,210)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H4,146,147,150)/t74-,75-,80-,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-/m0/s1
SMILES O=C([C@@H](NC([C@H](NC([C@@H](N)CCSC)=O)CCSC)=O)CS)N1CCC[C@H]1C(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](CCSC)C(N[C@@H](CCCCN)C(N[C@@H](CS)C(N[C@@H](CCCCN)C(N[C@@H](CC2=CN=CN2)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[C@@H](CC(C)C)C(N3[C@H](C(NCC(N[C@@H](CS)C(N[C@@H](C(C)C)C(N[C@@H](CS)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC4=CN=CN4)C(N[C@@H]([C@@H](C)CC)C(N[C@H](CCC(O)=O)C(N[C@@H](CC5=CC=C(O)C=C5)C(N[C@@H](CS)C(NCC(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)CCC3)=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
PlantaeCucurbitaceaeCucumis sativus Ref.
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