input word = C00055472

Metabolite InformationStructural formula
Name CPTI III
Formula C151H238N42O49S7
Mw 3647.54677751
CAS RN 95599-33-0
C_ID C00055472
InChIKey PKYXLGHPAJIMBE-KTYHVHHRSA-N
InChICode InChI=1S/C151H244N42O49S7/c1-15-76(11)119(191-134(226)86(27-19-22-47-154)176-146(238)108-29-24-49-193(108)150(242)107(69-248)189-147(239)118(75(9)10)190-133(225)87(28-23-48-160-151(156)157)170-128(220)90(36-41-112(201)202)172-127(219)89(35-40-111(199)200)168-122(214)83(155)55-80-59-158-70-163-80)148(240)182-96(53-74(7)8)137(229)175-93(44-50-249-14)132(224)173-92(38-43-114(205)206)131(223)185-103(65-244)142(234)171-84(25-17-20-45-152)125(217)169-85(26-18-21-46-153)126(218)180-99(57-115(207)208)139(231)183-101(63-194)141(233)181-100(58-116(209)210)140(232)187-104(66-245)143(235)177-94(51-72(3)4)135(227)165-78(13)121(213)167-88(34-39-110(197)198)130(222)186-106(68-247)145(237)192-120(77(12)16-2)149(241)188-105(67-246)144(236)178-95(52-73(5)6)136(228)174-91(37-42-113(203)204)129(221)179-98(56-81-60-159-71-164-81)123(215)161-61-109(196)166-97(54-79-30-32-82(195)33-31-79)138(230)184-102(64-243)124(216)162-62-117(211)212/h30-33,59-60,70-78,83-108,118-120,194-195,243-248H,15-29,34-58,61-69,152-155H2,1-14H3,(H,158,163)(H,159,164)(H,161,215)(H,162,216)(H,165,227)(H,166,196)(H,167,213)(H,168,214)(H,169,217)(H,170,220)(H,171,234)(H,172,219)(H,173,224)(H,174,228)(H,175,229)(H,176,238)(H,177,235)(H,178,236)(H,179,221)(H,180,218)(H,181,233)(H,182,240)(H,183,231)(H,184,230)(H,185,223)(H,186,222)(H,187,232)(H,188,241)(H,189,239)(H,190,225)(H,191,226)(H,192,237)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,156,157,160)/t76-,77-,78-,83-,84-,85-,86-,87?,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-,119-,120-/m0/s1
SMILES O=C([C@@H](NC([C@@H](NC(C(CCCNC(N)=N)NC([C@H](CCC(O)=O)NC([C@H](CCC(O)=O)NC([C@@H](N)CC1=CN=CN1)=O)=O)=O)=O)C(C)C)=O)CS)N2CCC[C@H]2C(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](CC3=CN=CN3)C(NCC(N[C@@H](CC4=CC=C(O)C=C4)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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