input word = C00055404

Metabolite InformationStructural formula
Name Balanitesin
Formula C60H98O29
Mw 1282.61937717
CAS RN 212369-13-6
C_ID C00055404
InChIKey HPAZMTUJBDFPDN-KQDSQWJISA-N
InChICode InChI=1S/C60H98O29/c1-22(18-77-52-47(74)44(71)41(68)34(17-61)84-52)9-14-60(76)23(2)36-33(89-60)16-30-28-8-7-26-15-27(10-12-58(26,5)29(28)11-13-59(30,36)6)83-55-49(40(67)32(63)20-79-55)88-56-50(86-53-46(73)39(66)31(62)19-78-53)42(69)35(21-80-56)85-57-51(45(72)38(65)25(4)82-57)87-54-48(75)43(70)37(64)24(3)81-54/h7,22-25,27-57,61-76H,8-21H2,1-6H3/t22-,23+,24+,25+,27+,28-,29+,30+,31-,32-,33+,34-,35-,36+,37+,38+,39+,40+,41-,42+,43-,44+,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60?/m1/s1
SMILES C[C@H](CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeZygophyllaceaeBalanites aegyptiaca Ref.
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OrganismBalanites aegyptiaca
ReferenceTschesche, R. et al., Chem. Ber., 1974, 107, 53-61 (Asperoside)