input word = C00057219

Metabolite InformationStructural formula
Name Pitheduloside I
Formula C100H158O50
Mw 2158.98208616
CAS RN 200127-56-6
C_ID C00057219
InChIKey SWRVCGUOVCDLNV-LDENMTMMSA-N
InChICode InChI=1S/C100H158O50/c1-14-95(9,130)24-17-19-42(31-101)82(128)136-51-38-133-84(71(122)65(51)116)150-96(10,15-2)25-16-18-40(3)81(127)142-57-30-100(92(129)149-91-80(68(119)62(113)49(34-104)140-91)148-88-75(126)77(145-86-73(124)66(117)60(111)47(32-102)137-86)76(41(4)135-88)144-85-72(123)63(114)50(35-105)139-85)44(28-93(57,5)6)43-20-21-54-97(11)26-23-56(94(7,8)53(97)22-27-98(54,12)99(43,13)29-55(100)108)143-90-79(147-87-74(125)67(118)61(112)48(33-103)138-87)69(120)64(115)52(141-90)39-134-89-78(59(110)46(107)37-132-89)146-83-70(121)58(109)45(106)36-131-83/h14-15,18-20,41,44-80,83-91,101-126,130H,1-2,16-17,21-39H2,3-13H3/b40-18+,42-19+/t41-,44-,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55+,56-,57-,58-,59-,60+,61+,62+,63-,64+,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76-,77-,78+,79+,80+,83-,84-,85-,86-,87-,88-,89-,90-,91-,95+,96+,97-,98+,99+,100+/m0/s1
SMILES C=C[C@@](C)(O)CC/C=C(CO)C(=O)O[C@@H]1CO[C@@H](O[C@](C)(C=C)CC/C=C(C)C(=O)O[C@H]2C[C@]3(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3CC2(C)C)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaePithecellobium dulce Ref.
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