input word = C00055471

Metabolite InformationStructural formula
Name CPTI II
Formula C135H217N37O42S7
Mw 3252.40267944
CAS RN 95599-34-1
C_ID C00055471
InChIKey JHABUPAOSGFPMP-WWVZXEPASA-N
InChICode InChI=1S/C135H223N37O42S7/c1-15-69(11)106(170-118(198)78(28-19-22-43-138)155-130(210)97-29-24-45-172(97)134(214)96(63-220)168-131(211)105(68(9)10)169-109(189)75(139)25-23-44-143-135(140)141)132(212)161-85(49-67(7)8)121(201)154-82(40-46-221-14)117(197)152-81(36-39-101(180)181)116(196)164-92(59-216)126(206)151-76(26-17-20-41-136)112(192)150-77(27-18-21-42-137)113(193)159-88(52-102(182)183)123(203)162-90(57-173)125(205)160-89(53-103(184)185)124(204)166-93(60-217)127(207)156-83(47-65(3)4)119(199)147-71(13)108(188)149-79(34-37-99(176)177)115(195)165-95(62-219)129(209)171-107(70(12)16-2)133(213)167-94(61-218)128(208)157-84(48-66(5)6)120(200)153-80(35-38-100(178)179)114(194)158-87(51-73-54-142-64-146-73)110(190)144-55-98(175)148-86(50-72-30-32-74(174)33-31-72)122(202)163-91(58-215)111(191)145-56-104(186)187/h30-33,54,64-71,75-97,105-107,173-174,215-220H,15-29,34-53,55-63,136-139H2,1-14H3,(H,142,146)(H,144,190)(H,145,191)(H,147,199)(H,148,175)(H,149,188)(H,150,192)(H,151,206)(H,152,197)(H,153,200)(H,154,201)(H,155,210)(H,156,207)(H,157,208)(H,158,194)(H,159,193)(H,160,205)(H,161,212)(H,162,203)(H,163,202)(H,164,196)(H,165,195)(H,166,204)(H,167,213)(H,168,211)(H,169,189)(H,170,198)(H,171,209)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H4,140,141,143)/t69-,70-,71-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,105-,106-,107-/m0/s1
SMILES O=C([C@@H](NC([C@@H](NC([C@@H](N)CCCNC(N)=N)=O)C(C)C)=O)CS)N1CCC[C@H]1C(N[C@@H](CCCCN)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CCSC)C(N[C@@H](CCC(O)=O)C(N[C@@H](CS)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)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(N[C@@H](C)C(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](CC(C)C)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC2=CN=CN2)C(NCC(N[C@@H](CC3=CC=C(O)C=C3)C(N[C@@H](CS)C(NCC(O)=O)=O)=O)=O)=O)=O)=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
PlantaeCucurbitaceaeCucurbita pepo Ref.
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