input word = C00057951

Metabolite InformationStructural formula
Name Momordica charantia Trypsin inhibitor III
Formula C132H206N42O41S7
Mw 3259.33705951
CAS RN 165337-39-3
C_ID C00057951
InChIKey DKRSRNDSKMSXPN-GDQOTBKPSA-N
InChICode InChI=1S/C132H212N42O41S7/c1-9-65(5)103(171-116(201)73(27-19-42-143-132(139)140)160-126(211)92-29-21-44-174(92)129(214)89(61-220)153-98(181)53-144-106(191)70(26-18-41-142-131(137)138)154-112(197)74-32-36-95(178)150-74)127(212)164-79(46-64(3)4)117(202)155-71(24-14-16-39-133)110(195)158-77(31-35-94(136)177)115(200)167-86(58-217)122(207)156-72(25-15-17-40-134)111(196)157-76(30-34-93(135)176)114(199)162-82(49-100(184)185)119(204)165-84(56-175)121(206)163-83(50-101(186)187)120(205)170-90(62-221)130(215)173-43-20-28-91(173)125(210)146-54-96(179)151-75(33-37-99(182)183)113(198)168-88(60-219)124(209)172-104(66(6)10-2)128(213)169-87(59-218)123(208)159-78(38-45-222-8)109(194)149-67(7)105(190)161-81(48-69-51-141-63-148-69)107(192)145-52-97(180)152-80(47-68-22-12-11-13-23-68)118(203)166-85(57-216)108(193)147-55-102(188)189/h11-13,22-23,51,63-67,70-92,103-104,175,216-221H,9-10,14-21,24-50,52-62,133-134H2,1-8H3,(H2,135,176)(H2,136,177)(H,141,148)(H,144,191)(H,145,192)(H,146,210)(H,147,193)(H,149,194)(H,150,178)(H,151,179)(H,152,180)(H,153,181)(H,154,197)(H,155,202)(H,156,207)(H,157,196)(H,158,195)(H,159,208)(H,160,211)(H,161,190)(H,162,199)(H,163,206)(H,164,212)(H,165,204)(H,166,203)(H,167,200)(H,168,198)(H,169,213)(H,170,205)(H,171,201)(H,172,209)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H4,137,138,142)(H4,139,140,143)/t65-,66-,67-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,103-,104-/m0/s1
SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCucurbitaceaeMomordica charantia Ref.
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OrganismMomordica charantia
ReferenceHamato, N. et al., J. Biochem. (Tokyo), 1995, 117, 432-437 (isol)