input word = C00050137

Metabolite InformationStructural formula
Name Julibroside I
Formula C108H172O53
Mw 2317.07638047
CAS RN 163498-48-4
C_ID C00050137 ,
InChIKey YREDOTFKGSGUIY-HOGNQMRHNA-N
InChICode InChI=1S/C108H172O53/c1-18-103(13,160-95-79(134)68(123)60(115)43(5)142-95)29-21-23-42(4)89(138)153-82-45(7)145-96(80(135)74(82)129)161-104(14,19-2)28-20-22-41(3)88(137)151-59-34-108(100(139)159-99-87(72(127)65(120)52(37-111)149-99)158-94-81(136)84(155-92-77(132)69(124)63(118)50(35-109)146-92)83(46(8)144-94)154-91-76(131)66(121)53(38-112)148-91)48(32-101(59,9)10)47-24-25-56-105(15)30-27-58(102(11,12)55(105)26-31-106(56,16)107(47,17)33-57(108)114)152-98-86(157-93-78(133)70(125)64(119)51(36-110)147-93)73(128)67(122)54(150-98)40-141-97-85(71(126)61(116)44(6)143-97)156-90-75(130)62(117)49(113)39-140-90/h18-19,22-24,43-46,48-87,90-99,109-136H,1-2,20-21,25-40H2,3-17H3/b41-22+,42-23+/t43-,44-,45-,46+,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-,81-,82-,83+,84+,85-,86-,87-,90+,91+,92+,93+,94+,95-,96+,97-,98+,99-,103-,104-,105+,106-,107-,108-/m1/s1
SMILES [C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)OC[C@@H]1[C@H](O)[C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(C[C@H]([C@@]1([C@H]2CC([C@H](C1)OC(=O)/C(=C/CC[C@@](C=C)(O[C@@H]1O[C@@H]([C@@H](OC(=O)/C(=C/CC[C@@](C=C)(O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)C)C)/C)[C@@H](O)[C@H]1O)C)C)/C)(C)C)C(=O)O[C@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@H]1[C@H](O)[C@@H]([C@H]([C@@H](O1)C)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O)O)CO)O)C)C)C)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeAlbizia julibrissin Ref.
PlantaeFabaceaeAlbizzia julibrissin Ref.
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OrganismAlbizzia julibrissin
ReferenceT. Ikeda et al., Chem. Abs., (1995), 124, 82129.