input word = C00055025

Metabolite InformationStructural formula
Name CmCTI-III
Formula C141H230N38O42S8
Mw 3383.47954959
CAS RN 144889-23-6
C_ID C00055025
InChIKey KWLOSGKWOIUWIB-GNLIETNISA-N
InChICode InChI=1S/C141H236N38O42S8/c1-15-75(12)112(178-123(204)80(34-22-26-48-145)162-137(218)102-36-28-50-179(102)140(221)101(69-227)176-122(203)86(44-52-229-14)160-117(198)81(35-27-49-149-141(147)148)155-119(200)83-38-41-104(182)152-83)139(220)169-90(56-73(8)9)125(206)161-85(43-51-228-13)121(202)154-79(33-21-25-47-144)118(199)172-97(65-223)133(214)157-78(32-20-24-46-143)116(197)159-84(37-40-103(146)181)120(201)166-92(58-107(186)187)129(210)170-95(63-180)132(213)168-94(60-109(190)191)131(212)173-98(66-224)134(215)165-89(55-72(6)7)126(207)163-88(54-71(4)5)127(208)167-93(59-108(188)189)130(211)174-100(68-226)136(217)177-111(74(10)11)138(219)175-99(67-225)135(216)164-87(53-70(2)3)124(205)156-77(31-19-23-45-142)115(196)158-82(39-42-106(184)185)113(194)150-61-105(183)153-91(57-76-29-17-16-18-30-76)128(209)171-96(64-222)114(195)151-62-110(192)193/h16-18,29-30,70-75,77-102,111-112,180,222-227H,15,19-28,31-69,142-145H2,1-14H3,(H2,146,181)(H,150,194)(H,151,195)(H,152,182)(H,153,183)(H,154,202)(H,155,200)(H,156,205)(H,157,214)(H,158,196)(H,159,197)(H,160,198)(H,161,206)(H,162,218)(H,163,207)(H,164,216)(H,165,215)(H,166,201)(H,167,208)(H,168,213)(H,169,220)(H,170,210)(H,171,209)(H,172,199)(H,173,212)(H,174,211)(H,175,219)(H,176,203)(H,177,217)(H,178,204)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H4,147,148,149)/t75-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,111-,112-/m0/s1
SMILES O=C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H]1CCC(N1)=O)=O)CCCNC(N)=N)=O)CCSC)=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](CCCCN)C(N[C@@H](CS)C(N[C@@H](CCCCN)C(N[C@@H](CCC(N)=O)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](CC(C)C)C(N[C@@H](CC(O)=O)C(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](CCCCN)C(N[C@@H](CCC(O)=O)C(NCC(N[C@@H](CC3=CC=CC=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
PlantaeCucurbitaceaeCucumis melo var. conomon Makino Ref.
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