input word = C00055485

Metabolite InformationStructural formula
Name CMTI-I
Formula C134H221N39O42S7
Mw 3272.44012759
CAS RN 84795-93-7
C_ID C00055485
InChIKey OITUEZVAARHZKE-POZKEQNDSA-N
InChICode InChI=1S/C134H221N39O42S7/c1-15-68(12)105(172-116(199)76(26-21-42-144-134(140)141)156-128(211)95-27-22-43-173(95)132(215)94(61-221)169-130(213)103(66(8)9)170-107(190)73(137)23-20-41-143-133(138)139)131(214)162-83(47-65(6)7)119(202)155-80(38-44-222-14)115(198)153-79(34-37-99(181)182)114(197)165-90(57-217)124(207)152-74(24-16-18-39-135)110(193)151-75(25-17-19-40-136)111(194)160-86(50-100(183)184)121(204)163-88(55-174)123(206)161-87(51-101(185)186)122(205)167-91(58-218)125(208)157-81(45-63(2)3)117(200)148-69(13)106(189)150-77(32-35-97(177)178)113(196)166-93(60-220)127(210)171-104(67(10)11)129(212)168-92(59-219)126(209)158-82(46-64(4)5)118(201)154-78(33-36-98(179)180)112(195)159-85(49-71-52-142-62-147-71)108(191)145-53-96(176)149-84(48-70-28-30-72(175)31-29-70)120(203)164-89(56-216)109(192)146-54-102(187)188/h28-31,52,62-69,73-95,103-105,174-175,216-221H,15-27,32-51,53-61,135-137H2,1-14H3,(H,142,147)(H,145,191)(H,146,192)(H,148,200)(H,149,176)(H,150,189)(H,151,193)(H,152,207)(H,153,198)(H,154,201)(H,155,202)(H,156,211)(H,157,208)(H,158,209)(H,159,195)(H,160,194)(H,161,206)(H,162,214)(H,163,204)(H,164,203)(H,165,197)(H,166,196)(H,167,205)(H,168,212)(H,169,213)(H,170,190)(H,171,210)(H,172,199)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H4,138,139,143)(H4,140,141,144)/t68-,69-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,103-,104-,105-/m0/s1
SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCucurbitaceaeCucurbita maxima Ref.
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