input word = C00055033

Metabolite InformationStructural formula
Name Batatin I
Formula C144H232O50
Mw 2761.56113852
CAS RN 943153-59-1
C_ID C00055033
InChIKey FNNZMFHSSZQFKV-ZIPRAILKSA-N
InChICode InChI=1S/C144H232O50/c1-19-25-29-31-33-35-41-47-61-73-97(145)179-118-88(14)174-142(128(113(118)161)184-102(150)80-78-94-67-57-52-58-68-94)190-122-92(18)175-143(131(185-133(165)81(7)23-5)130(122)193-135-111(159)107(155)103(151)83(9)167-135)187-117-87(13)171-136(112(160)110(117)158)191-126-108(156)104(152)84(10)169-140(126)177-95(69-53-27-21-3)71-59-45-39-37-43-49-63-75-99(147)181-123-106(154)86(12)168-137(114(123)162)194-129-121(188-138-115(163)124(183-101(149)79-77-93-65-55-51-56-66-93)119(89(15)172-138)180-98(146)74-62-48-42-36-34-32-30-26-20-2)91(17)176-144(132(129)186-134(166)82(8)24-6)189-120-90(16)173-139-116(164)125(120)182-100(148)76-64-50-44-38-40-46-60-72-96(70-54-28-22-4)178-141-127(192-139)109(157)105(153)85(11)170-141/h51-52,55-58,65-68,77-92,95-96,103-132,135-144,151-164H,19-50,53-54,59-64,69-76H2,1-18H3/b79-77+,80-78+/t81-,82-,83-,84+,85+,86-,87-,88-,89-,90-,91-,92-,95-,96-,103-,104-,105-,106-,107+,108-,109-,110-,111+,112+,113+,114+,115+,116+,117-,118-,119-,120-,121-,122-,123+,124-,125-,126+,127+,128+,129+,130+,131+,132+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-/m0/s1
SMILES O=C1O[C@]([H])([C@H]([C@@H](O2)C)O[C@H](O[C@H]3C)[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(CCCCCCCCCCC)=O)OC(/C=C/C5=CC=CC=C5)=O)O)O[C@@H]6O[C@H]([C@@H]([C@H]([C@H]6O)OC(CCCCCCCCC[C@@H](O[C@H]7[C@H](O[C@H]8[C@H](O)[C@H](O)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O[C@@H]%10O[C@@H](C)[C@H](OC(CCCCCCCCCCC)=O)[C@@H](O)[C@H]%10OC(/C=C/C%11=CC=CC=C%11)=O)[C@@H](O[C@H]%12[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O%12)[C@H]9OC([C@@H](C)CC)=O)[C@H](C)O8)[C@@H](O)[C@@H](O)[C@@H](C)O7)CCCCC)=O)O)C)OC([C@@H](C)CC)=O)[C@@H](O)[C@]2([H])O[C@@]([C@H]([C@H]([C@H](O%13)C)O)O)([H])[C@]%13([H])O[C@@H](CCCCC)CCCCCCCCC1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea batatas var. batatas Ref.
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